【今日の一言】（てっぺん）

　
　快晴（５／１０、２０２４）。

２０２４年は、国際ラクダ年。

　新型コロナウィルス蔓延から４年。

単位の表を更新（＋修正）した（１０／２５、２０１３）。←〔無保証〕

(筆者紹介へ)

東京電力の電力使用状況グラフ

放射線に関する解説文(応物放射線分科会)

放射線モニタリング情報（原子力規制委員会）

防災ポータル

油断は禁物。

　（昨日）大分普段通りになってきた（４／４、２０１１）。←昨日以前は倉庫へ。

---

名 前 (最初)	小林一昭 （↓外部↓）	-	↓座右の銘↓
筆者のURL	http://www.bandstructure.jp/	-	ガソリンの続く限り前進せよ
関連ページ（外部）	歴史、雑感、用語、目次、索引	-	燕雀安知鴻鵠之志哉

【筆者の研究に関しては以下の各外部リンク先参照】

案内Ｇ

案内Ｂ

案内Ａ

NCPS2K

実験との距離

D論(PDF)

AlBN

10H-BN

熱い話題

6H-AlN

-]]

BNj

10H-SiC

.

.

.

.

.

.

.

.

.

.

.

MgB2

BC系

LiBC

TMC,TMN

h-BN . 5H-BN

固体物理とバンド計算と計算機(nii) 2(紅)

6H-AlN

30H-BN

連載

BN

48H-BN

---

『最近見つけた興味深そうな論文』 (無保証)(最初)

• K. Keeratikarn, J. M. Frost, "Anharmonic phonons with Gaussian processes", arXiv:2405.05113.
• T. Hatanaka, T. Nomoto, R. Arita, "Calculation of the biquadratic spin interactions based on the spin cluster expansion for ab initio tight-binding models", arXiv:2405.04369.
• R. Sakurai, W. Mizukami, H. Shinaoka, "Hybrid quantum-classical algorithm for computing imaginary-time correlation functions", arXiv:2112.02764 [Phys. Rev. Research 4, 023219 (2022)].
• Y. Hu, J. Yin, X. Gao, Xin Liu, Haifeng Song, "Projected gradient descent algorithm for ab initio crystal structure relaxation under a fixed unit cell volume", arXiv:2405.02934.
• D. B. Dar, A. Baranova, N. T. Maitra, "Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem Resolved", arXiv:2404.14505.
• R. Koshoji, T. Ozaki, "Mathematical Crystal Chemistry", arXiv:2404.14181.
• K. Tanaka, T. Nomoto, R. Arita, "First-principles study on tunnel magnetoresistance effect with Cr-doped RuO₂ electrode", arXiv:2404.12645.
• K. Kanayama, K. Toyoura, "First-principles study of phase transition in cadmium titanate by molecular dynamics incorporating nuclear quantum effects", arXiv:2404.12004.
• R. Nishinakayama, et al., "Negatively enhanced thermopower near a Van Hove singularity in electron-doped Sr₂RuO₄", arXiv:2404.11300.
• H. Mori, T. Nomoto, R. Arita, E. R. Margine, "Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation", arXiv:2404.11528.
• K. Akiba, Y. Akahama, M. Tokunaga, T. C. Kobayashi, "Realization of nodal ring semimetal in pressurized black phosphorus", arXiv:2404.10192.
• S. Ono, R. Pawar, "Fluorite-type materials in the monolayer limit", arXiv:2404.09394.
• T. Shiota, K. Ishihara, W. Mizukami, "Lowering the Exponential Wall: Accelerating High-Entropy Alloy Catalysts Screening using Local Surface Energy Descriptors from Neural Network Potentials", arXiv:2404.08413.
• K. Morita, A. M. Rappe, "Inverted band gap trend through octahedral ordering in Cs₂Au₂X₆ (X=Cl, Br, I)", arXiv:2404.08465.
• G. Goldstein, "Projected Augmented Waves (PAW) inspired mixed basis sets for small molecules", arXiv:2404.08493.
• L. MacEnulty, M. Giantomassi, B. Amadon, G.-M. Rignanese, D. D. O'Regan, "Facilities and practices for linear response Hubbard parameters U and J in Abinit", arXiv:2404.06284.
• Y. Suzumura, T. Tsumuraya, M. Ogata, "Seebeck Effect of Dirac Electrons in Organic Conductors under Hydrostatic Pressure Using a Tight-Binding Model Derived from First Principles", J. Phys. Soc. Jpn. 93, 054704 (2024) [arXiv:2404.05914].
• E. Oliphant, V. Mantena, M. Brod, G. J. Snyder, W. Sun, "Why does silicon have an indirect band gap?", arXiv:2404.05634.
• W. Baek, S. Das, S. Tan, V. Gavini, W. Sun, "Quasicrystal bulk and surface energies from density functional theory", arXiv:2404.05200.
• T. Nakamura, et al., "Moire superlattices of antimonene on a Bi(111) substrate with van Hove singularity and Rashba-type spin polarization", arXiv:2404.05142.
• R. Yamada, et al., "Nernst effect of high-mobility Weyl electrons in NdAlSi enhanced by a Fermi surface nesting instability", arXiv:2404.03762.
• S. Laricchia, C. Eichstaedt, D. Pashov, M. van Schilfgaarde, "Electron-Phonon Coupling using Many-Body Perturbation Theory: Implementation in the Questaal Electronic Structure Suite", arXiv:2404.02902.
• T. Nomoto, S. Minami, Y. Yanagi, M. Suzuki, T. Koretsune, R. Arita, "High-throughput calculations of antiferromagnets hosting anomalous transport phenomena", arXiv:2404.02437[Phys. Rev. B 109, 094435 (2024)].
• T. Nomoto, R. Arita, "Ab initio exploration of short-pitch skyrmion materials: Role of orbital frustration", arXiv:2404.02428[ Journal of Applied Physics 133, 150901 (2023)].
• H. Harfah, Y. Wicaksono, G. K. Sunnardianto, M. A. Majidi, K. Kusakabe, "Impact of Monoatomic Vacancies in 2D Materials on the Performance of Magnetic Tunnel Junction Devices: Insights from Configurations and Interface Interactions", arXiv:2404.02586.
• Y. Kawahata, "Note:Bridging Information Science: AB Initio Calculation Vortex of 2D Materials of Bismuthene(Bismuth Molecule) Graphene-Shaped through Kohn-Sham Equations", arXiv:2404.01312.
• R. Masuki, T. Nomoto, R. Arita, T. Tadano, "Continuous crossover between insulating ferroelectrics and the polar metals: Ab initio calculation of structural phase transitions of LiBO₃ (B = Ta, W, Re, Os)", arXiv:2404.00917.
• Q.-J. Hong, Z.-K. Liu, "A generalized approach for rapid entropy calculation of liquids and solids", arXiv:2403.19872.
• K. Ito, I. Kurniawan, Y. Shimada, Y. Miura, Y. Endo, T. Seki, "Giant tunability of magnetoelasticity in Fe₄N system: Platform for unveiling correlation between magnetostriction and magnetic damping", arXiv:2403.16679.
• G. Goldstein, "Multi-radius Soler-Williams Augmented Plane Waves (SAPMR) and multi-radius Soler-Williams Linearized Augmented Plane Waves (SLAPWMR)", arXiv:2403.15954.
• K. Shimamura, S. Hattori, K. Nomura, A. Koura, F. Shimojo, "Thermal Conductivity Calculation using Homogeneous Non-equilibrium Molecular Dynamics Simulation with Allegro", arXiv:2403.14130.
• S. Yamashita, A. Sakuma, "Magnetization and exchange-stiffness constants of Fe-Al-Si alloys at finite-temperatures: A first-principles study", arXiv:2403.14096.
• M. Itoi, et al., "Combined X-ray diffraction, electrical resistivity, and ab initio study of (TMTTF)₂PF₆ under pressure: implications to the unified phase diagram", arXiv:2403.13816.
• P. Pandey, S. K. Pandey, "PH-NODE: A DFPT and finite displacement supercell based python code for searching nodes in topological phononic materials", arXiv:2403.12643.
• S. Sk, N. Sato, T. Mori, "Thermoelectric properties of marcasite-type compounds MSb₂ (M = Ta, Nb): A combined experimental and computational study", arXiv:2403.12484.
• G. Goldstein, "Higher Derivative Muffin Tin Orbitals (HDMTO) and Higher Derivative Koringa Khon and Rostoker (HDKKR) methods", arXiv:2403.12846.
• S. Kokott, F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler, V. Blum, "Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms", arXiv:2403.10343.
• S. R. Kavanagh, et al., "doped: Python toolkit for robust and repeatable charged defect supercell calculations", arXiv:2403.08012.
• T. Yamada, Y. Yanagi, K. Mitsumoto, "RKKY Interactions and Multipole Order in Ab initio Wannier Model of CeCoSi", arXiv:2403.08172.
• M. Azizi, J. Wilhelm, D. Golze, F. A. Delesma, R. L. Panades-Barruet, P. Rinke, M. Giantomassi, X. Gonze, "Validation of the GreenX library time-frequency component for efficient GW and RPA calculations", arXiv:2403.06709.

〔最初〕

• W. Yang, P. W. Ayers, "Foundation for the ΔSCF Approach in Density Functional Theory", arXiv:2403.04604.
• J. P. Vu, M. Chen, "Noise Reduction of Stochastic Density Functional Theory for Metals", arXiv:2403.04203.
• R. R. Pela, C. Draxl, "Speeding up all-electron real-time TDDFT demonstrated by the exciting package", arXiv:2403.04351.
• A. Seko, A. Togo, "Projector-based efficient estimation of force constants", arXiv:2403.03588.
• A. Seko, "Globally-stable and metastable crystal structure enumeration using polynomial machine learning potentials in elemental As, Bi, Ga, In, La, P, Sb, Sn, and Te", arXiv:2403.02570.
• E. Sheridan, L. Mineh, R. A. Santos, T. Cubitt, "Enhancing density functional theory using the variational quantum eigensolver", arXiv:2402.18534.
• Y. Ohno, A. D. Maestro, T. I. Lakoba, "Efficient simulations of Hartree--Fock equations by an accelerated gradient descent method", arXiv:2402.17843.
• R. J. Leano, A. Pribram-Jones, D. A. Strubbe, "Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models", arXiv:2402.17742.
• B. A. Barker, A. Seshappan, D. A. Strubbe, "Computation of the expectation value of the spin operator S^2 for the Spin-Flip Bethe-Salpeter Equation", arXiv:2402.17719.
• M. Nozaki, P. Krüger, "A computational method for angle-resolved photoemission spectra from repeated-slab band structure calculations", arXiv:2402.17199.
• H. Saito, T. Koretsune, "Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions", arXiv:2402.16331.
• D. Khan, A. J. A. Price, M. L. Ach, O. Trottier, O. A. von Lilienfeld, "Adaptive hybrid density functionals", arXiv:2402.14793.
• A. Marrazzo, N. Colonna, "Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals", arXiv:2402.14575.
• S. J. Quiton, H. Wu, X. Xing, L. Lin, M. Head-Gordon, "The Staggered Mesh Method: Accurate Exact Exchange towards the Thermodynamic Limit for Solids", arXiv:2402.13538.
• S. Bauer, et al., "Roadmap on Data-Centric Materials Science", arXiv:2402.10932.
• X. Gonze, S. Rostami, C. Tantardini, "Variational Density Functional Perturbation Theory for Metals", Phys. Rev. B 109, 014317 (2024)[arXiv:2402.09806].
• I-T. Lu, M. Ruggenthaler, N. Tancogne-Dejean, S. Latini, M. Penz, A. Rubio, "Electron-Photon Exchange-Correlation Approximation for QEDFT", arXiv:2402.09794.
• F. Cernatic, E. Fromager, "Extended N-centered ensemble density functional theory of double electronic excitations", arXiv:2402.07161.
• Y. Zhao, K. Shiraishi, T. Narita, A. Oshiyama, "First-Principles Study of Recombination-Enhanced Migration of an Interstitial Magnesium in Gallium Nitride", arXiv:2402.06214.
• K. Kawka, P. Kempisty, K. Sakowski, S. Krukowski, M. Bockowski, D. Bowler, A. Kusaba, "Augmentation of the Electron Counting Rule with Ising Model", arXiv:2402.06140.
• K. Nishio, K. Shibata, T. Mizoguchi, "LCAONet: Message-passing with physically optimized atomic basis functions", arXiv:2402.05634.
• K. Nakano, S. Sorella, D. Alfe, A. Zen, "Beyond single-reference fixed-node approximation in ab initio Diffusion Monte Carlo", arXiv:2402.01458.
• M. L. Evans, et al., "Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange", arXiv:2402.00572.
• A. Zabalo, M. Stengel, "Ensemble Density-Functional Perturbation Theory: Spatial Dispersion in Metals", arXiv:2401.17227.
• R. R. Zope, Y. Yamamoto, T. Baruah, "How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?", arXiv:2401.16642.
• J. K. Dewhurst, D. Gill, S. Shallcross, S. Sharma, "Kohn-Sham-Proca equations for ultrafast exciton dynamics", arXiv:2401.16140.
• J.-L. Fattebert, et al., "Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels", arXiv:2401.13772.
• M. Sato, J. Bouaziz, S. Sumita, S. Kobayashi, I. Tateishi, S. Blügel, A. Furusaki, M. Hirayama, "Ideal Spin-Orbit-Free Dirac Semimetal and Diverse Topological Transitions in Pr8CoGa3 Family", arXiv:2401.13930.
• C.-N. Yeh, M. A. Morales, "Low-Scaling algorithms for GW and constrained random phase approximation using symmetry-adapted interpolative separable density fitting", arXiv:2401.12308.
• S. Bi, C. Carbogno, I. Y. Zhang, M. Scheffler, "Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework", J. Chem. Phys. 160, 034106 (2024) [arXiv:2401.11696].
• J. Li, Y. Jin, J. Yu, W. Yang, T. Zhu, "Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations", arXiv:2401.10483.
• Z. Huang, N. Iwahara, L. F. Chibotaru, "First-principles derivation of elastic interaction between Jahn-Teller centers in crystals via lattice Green's functions", arXiv:2401.08204.
• S. Ono, K. Tamura, "Bain distortion of silver thin film that exhibits fcc, bct, and reoriented fcc structures", arXiv:2401.06319.
• H. Matsumoto, Y. Yamakawa, R. Okuma, D. Nishio-Hamane, Y. Okamoto, "Superconductivity in Ternary Zirconium Telluride Zr₆MTe₂ with 3d Transition Metals", arXiv:2401.04870.
• S. Bi, S. Wang, I. Y. Zhang, X. Xu, "Improving XYG3-type Doubly Hybrid Approximation using Self-Interaction Corrected SCAN Density and Orbitals via the PZ-SIC Framework: the xDH＠SCAN(SIC) Approach", J. Chem. Phys. 159, 234103 (2023) [arXiv:2401.04379].
• V. Subramanian, S. Das, V. Gavini, "Tucker tensor approach for accelerating exchange computations in a real-space finite-element discretization of generalized Kohn-Sham density functional theory", arXiv:2401.04189.
• A. Ammar, A. Marie, M. Rodriguez-Mayorga, H. G. A. Burton, P.-F. Loos, "Can GW Handle Multireference Systems?", arXiv:2401.03745.
• Y. Hasuo, T. Urata, M. Araidai, Y. Tsuchiya, S. Awaji, H. Ikuta, "Single Crystal Growth and Transport Properties of van der Waals Materials ABTe₄ (A/B = Ti, Zr, Hf)", J. Phys. Soc. Jpn. 93, 014705 (2024) [arXiv:2401.02704].
• J. Zhu, I. Torre, M. Polini, A. H. MacDonald, "GW Theory of Magic-Angle Twisted Bilayer Graphene", arXiv:2401.02872.
• H. Okabe, M. Hiraishi, A. Koda, S. Takeshita, K. M. Kojima, I. Yamauchi, T. Ohsawa, N. Ohashi, H. Sato, R. Kadono, "Local electronic structure of dilute hydrogen in beta-MnO₂", Phys. Rev. B 103, 155121 (2021) [arXiv:2401.02109].
• P. Tangney, "Wave theory of lattice dynamics", arXiv:2401.02375.
• I. Kikuchi, A. Kikuchi, "Symbolic, numeric and quantum computation of Hartree-Fock equation", arXiv:2401.00019.
• K. Nakano, M. Casula, G. Tenti, "Unbiased and affordable atomic forces in ab initio Variational Monte Carlo", arXiv:2312.17608.
• J.-B. Moree, Y. Yamaji, M. Imada, "Dome structure in pressure dependence of superconducting transition temperature for HgBa₂Ca₂Cu₃O₈ -- Studies by ab initio low-energy effective Hamiltonian", arXiv:2312.16402.
• M. A. Kassem, T. Shiotani, H. Ohta, Y. Tabata, T. Waki, H. Nakamura, "A new double-layered kagome antiferromagnet ScFe₆Ge₄", arXiv:2312.17069.
• M. Nguyen, T. Duong, D. Neuhauser, "Time-Dependent Density Functional Theory with the Orthogonal Projector Augmented Wave Method", arXiv:2312.14179.
• H. Harfah, Y. Wicaksono, G. K. Sunnardianto, M. A. Majidi, K. Kusakabe, "High Magnetoresistance Ratio on hBN Boron-Vacancy/Graphene Magnetic Tunnel Junction", arXiv:2312.14476.
• E. Macke, I. Timrov, N. Marzari, L. C. Ciacchi, "Orbital-resolved DFT+U for molecules and solids", arXiv:2312.13580.
• M. Hirayama, T. Nomoto, R. Arita, "Topological Band Inversion and Chiral Majorana Mode in Hcp Thallium", arXiv:2312.09637.
• T. Yokoyama, K. Ichikawa, H. Naito, "Crystal Structure Generation Based on Polyhedra using Dual Periodic Graphs", arXiv:2312.09060.
• S. Zhang, et al., "VASP2KP: kp models and Lande g-factors from ab initio calculations", arXiv:2312.08729.
• R. Oishi-Tomiyasu, "Ideas of lattice-basis reduction theory for error-stable Bravais lattice determination and ab-initio indexing", arXiv:2312.07909.
• S. Käfer, N. Niemeyer, J. Tölle, J. Neugebauer, "Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory", arXiv:2312.07123.
• A. El-Sahili, F. Sottile, L. Reining, "Total energy beyond GW : exact results and guidelines for approximations", arXiv:2312.04154.
• S. Zhang, X. Gao, H. Song, B. Wen, "An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking-fault energy calculations", arXiv:2312.02459.
• F. Ai, V. Lomakin, "Fast Fourier Transform periodic interpolation method for superposition sums in a periodic unit cell", arXiv:2312.02376.

〔最初〕

• M. Motta, et al., "Subspace methods for electronic structure simulations on quantum computers", arXiv:2312.00178.
• M. Tang, C. Liu, A. Zhang, Q. Zhang, S. Yuan, Y. Ke, "Random Green's function method for large-scale electronic structure calculation", arXiv:2311.18161.
• J. Tölle, G. K.-L. Chan, "AB-G₀W₀: A practical G₀W₀ method without frequency integration based on an auxiliary boson expansion", arXiv:2311.18304.
• Y. Hamai, K. Wakabayashi, "Approximating Maximally Localized Wannier Functions with Position Scaling-Eigenfunction", arXiv:2311.12271.
• R. Resta, "Adiabatic observables and Berry curvatures in insulators and metals", arXiv:2311.12729.
• M. Wen, V. Abraham, G. Harsha, A. Shee, B. Whaley, D. Zgid, "Comparing self-consistent GW and vertex corrected G0W0 (G0W0Γ) accuracy for molecular ionization potentials", arXiv:2311.12209.
• S. Bhattacharjee, N. A. Koshi, S.-C. Lee, "Tailored Perdew-Burke-Ernzerhof functionals for improved band gap predictions in Zn monochalcogenides", arXiv:2311.11702.
• A. Honma, et al., "Antiferromagnetic topological insulator with selectively gapped Dirac cones", Nat Commun 14, 7396 (2023) [arXiv:2311.11620].
• V. J. Härkönen, "Breakdown of the Born-Oppenheimer approximation in solid hydrogen and hydrogen-rich solids", arXiv:2311.06114.
• A. Marie, A. Ammar, P.-F. Loos, "The GW Approximation: A Quantum Chemistry Perspective", arXiv:2311.05351.
• S.-D. Xue, Q.-J. Hong, "Materials Properties Prediction (MAPP): Empowering the prediction of material properties solely based on chemical formulas", arXiv:2311.05133.
• J. Ishizuka, K. Nogaki, M. Sigrist, Y. Yanase, "Correlation-induced Fermi surface evolution and topological crystalline superconductivity in CeRh₂As₂", arXiv:2311.00324.
• T. Seki, H. Arima, Y. Kawasaki, T. Nishizaki, Y. Mizuguchi, J. Kitagawa, "Effect of annealing in eutectic high-entropy alloy superconductor NbScTiZr", arXiv:2311.00195.
• W. Gao, Z. Tang, J. Zhao, J. R. Chelikowsky, "Efficient Full-frequency GW Calculations using a Lanczos Method", arXiv:2310.20103.
• N. Tancogne-Dejean, M. Lüders, C. A. Ullrich, "Self-interaction correction schemes for non-collinear spin-density-functional theory", arXiv:2310.18321.
• S. Rigamonti, M. Troppenz, M. Kuban, A. Hübner, C. Draxl, "CELL: a Python package for cluster expansion with a focus on complex alloys", arXiv:2310.18223.
• R. Friedrich, S. Curtarolo, "AFLOW-CCE for the thermodynamics of ionic materials", arXiv:2310.18187.
• C. Toher, S. Curtarolo, "AFLOW for alloys", arXiv:2310.16769.
• Y. Kuang, Y. Shen, G. Hu, "Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory", arXiv:2310.15651.
• Y. Watanabe, et al., "Pressure-induced volumetric negative thermal expansion in CoZr₂ superconductor", arXiv:2310.14254.
• C. Fan, K. Sakamoto, P. Krüger, "Carrier doping of Bi₂Se₃ surface by chemical adsorption -- a DFT study", arXiv:2310.14177.
• J. J. Mortensen, et al., "GPAW: open Python package for electronic-structure calculations", arXiv:2310.14776.
• Y. Sheng, M. Wu, "Ferroelectricity in crystals with non-polar point groups", arXiv:2310.13322.
• R. Ono, I. Solovyev, S. Artyukhin, "Multiferroic kinks and spin-flop transition in Ni2InSbO6 from first principles", arXiv:2310.13301.
• T. Ichibha, Y. Nikaido, M. C. Bennett, J. T. Krogel, K. Hongo, R. Maezono, F. A. Reboredo, "Locality Error Free Effective Core Potentials for 3d Transition Metal Elements Developed for the Diffusion Monte Carlo Method", arXiv:2310.08238.
• H. Fujiwara, et al., "Anomalously large spin-dependent electron correlation in nearly half-metallic ferromagnet CoS₂", Physical Review B 106, 085114 (2022)[arXiv:2310.07274].
• T. Nishiwaki, T. Makino, Z. Sun, D. Oka, T. Fukumura, "Photoreflectance spectroscopy of BiOCl epitaxial thin films", arXiv:2310.07199.
• Y. Fujishiro, et al., "Anomalous charge transport upon quantum melting of chiral spin order", arXiv:2310.04823.
• N. Li, J. Guo, S. Li, H. Liu, Q. Li, F. Shi, Y. Li, B. Xiao, "ScaleLat: A chemical structure matching algorithm for mapping atomic structure of multi-phase system and high entropy alloys", arXiv:2310.04754.
• B. Kang, P. Semon, C. Melnick, G. Kotliar, S. Choi, "ComDMFT v.2.0: Fully Self-Consistent ab initio GW+EDMFT for the Electronic Structure of Correlated Quantum Materials", arXiv:2310.04613.
• N. Rivano, N. Marzari, T. Sohier, "Density-functional perturbation theory for one-dimensional systems: implementation and relevance for phonons and electron-phonon interactions", arXiv:2310.03907.
• J. J. Redd, A. C. Cancio, N. Argaman, K. Burke, "Investigations of the exchange energy of neutral atoms in the large-Z limit", arXiv:2310.03982.
• K. Nakano, O. Kohulak, A. Raghav, M. Casula, S. Sorella, "TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods", arXiv:2310.02597.
• D. Li, Z.-F. Liu, L. Yang, "Accelerating GW calculations of point defects with the defect-patched screening approximation", arXiv:2310.01644.
• E. A. Peterson, S. L. Watkins, C. Lane, J.-X. Zhu, "Beyond-DFT ab initio Calculations for Accurate Prediction of Sub-GeV Dark Matter Experimental Reach", arXiv:2310.00147.
• Y. Yu, T. Shishidou, S. Sumita, M. Weinert, D. F. Agterberg, "Spin-orbit enabled unconventional Stoner magnetism", arXiv:2310.00838.
• A. C. Burgess, E. Linscott, D. D. O'Regan, "The Convexity Condition of Density-Functional Theory", arXiv:2309.17443.
• P. A. M. Casares, J. S. Baker, M. Medvidovic, R. dos Reis, J. M. Arrazola, "Grad DFT: a software library for machine learning enhanced density functional theory", arXiv:2309.15127.
• T. Suzuki, Y. Hamada, M. Shimizu, S. Urata, Y. Shimotsuma, K. Miura, "Microscopic mechanism of structural and volume relaxation below glass transition temperature in a soda-lime silicate glass revealed by Raman spectroscopy and its first principles calculations", arXiv:2309.15591.
• C.-R. Gerhorst, et al., "Phonons from Density-Functional Perturbation Theory using the All-Electron Full-Potential Linearized Augmented Plane-Wave Method FLEUR", arXiv:2309.14799.
• H. Liu, et al., "Assessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus and thermophysical properties of 3d, 4d and 5d transition metals", arXiv:2309.12554.
• K. Shibata, N. Yamaguchi, H. Sawahata, F. Ishii, "Thermoelectric effect in kagome lattice enhanced at van Hove singularities", arXiv:2309.11728.
• K. Kojima, N. Katayama, K. Sugimoto, N. Hirao, Y. Ohta, H. Sawa, "Zigzag chain order of LiVSe₂ developing away from the vanadium trimer phase transition boundary", Phys. Rev. B 108, 094107 (2023) [arXiv:2309.11749].
• M. Nozaki, T. Konishi, "Photoemission orbital tomography based on tight-binding approach: method and application to pi-conjugated molecules", arXiv:2309.11242.

〔最初〕

• J. Claes, B. Partoens, D. Lamoen, "The decoupled DFT-1/2 method for defect excitation energies", arXiv:2309.11435.
• J. K. Desmarais, G. Ambrogio, G. Vignale, A. Erba, S. Pittalis, "Generalized Kohn-Sham Approach for the Electronic Band Structure of Spin-Orbit Coupled Materials", arXiv:2309.11158.
• L. Hong, C. Xu, H. Xiang, "Evaluating Gilbert Damping in Magnetic Insulators from First Principles", arXiv:2309.11152.
• T. Araki, S. Hattori, T. Nishi, Y. Kudo, "Atomic cluster expansion force field based thermal property material design with density functional theory level accuracy in non-equilibrium molecular dynamics calculations over sub-million atoms", arXiv:2309.11026.
• H. Sakakibara, et al., "Theoretical analysis on the possibility of superconductivity in a trilayer Ruddlesden-Popper nickelate La₄Ni₃O₁₀ under pressure and its experimental examination: comparison with La₃Ni₂O₇", arXiv:2309.09462.
• D. Hirai, et al., "Fermi surface and light quasi particles in hourglass nodal chain metal beta-ReO₂", J. Phys.: Condens. Matter 35, 405503 (2023) [arXiv:2309.08073].
• G. Xing, K. Masuda, T. Tadano, Y. Miura, "Chemical Doping-Driven Giant Anomalous Hall and Nernst Conductivity in Magnetic Cubic Heusler Compounds", arXiv:2309.07722.
• S. Kasamatsu, Y. Motoyama, K. Yoshimi, T. Aoyama, "Configuration sampling in multi-component multi-sublattice systems enabled by ab Initio Configuration Sampling Toolkit (abICS)", arXiv:2309.04769.
• R. Orlando, P. Romaniello, P.-F. Loos, "The three channels of many-body perturbation theory: GW, particle-particle, and electron-hole T-matrix self-energies", arXiv:2309.04167.
• S. Paul, M. P. Gururajan, A. Bhattacharya, T. R. S. Prasanna, "Theoretical issues in the accurate computation of the electron-phonon interaction contribution to the total energy", arXiv:2309.04279.
• D. Hirai, K. Kojima, N. Katayama, M. Kawamura, D. Nishio-Hamane, Z. Hiroi, "Linear Trimer Formation by Three-Center-Four-Electron Bonding in RuP", J. Am. Chem. Soc. 144, 17857-17864 (2022) [arXiv:2309.00838].
• N. Furutani, Y. Imai, T. Imazu, J. Goryo, "Study on Susceptibilities of Superconductors BaPtSb and BaPtAs with Honeycomb Structure", J. Phys. Soc. Jpn. 92, 094708 (2023)[arXiv:2309.01295].
• E. Monino, A. Marie, P.-F. Loos, "QCMATH: Mathematica modules for electronic structure calculations", arXiv:2308.14890.
• M. Shimizu, J. Otsuki, H. O. Jeschke, "Magnetic fluctuations in Pb₉Cu(PO₄)₆O", arXiv:2308.13557.
• N. Kitamine, M. Ochi, K. Kuroki, "Theoretical designing of multiband Nickelate and Palladate superconductors with d^(8+δ) configuration", arXiv:2308.12750.
• S. Yourdkhani, J. Klimes, "Using Non-covalent Interactions to Test Precision of Projector-Augmented Wave Data Sets", arXiv:2308.12087.
• D. Amblard, X. Blase, I. Duchemin, "Many-body GW calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach", arXiv:2308.11252.
• A. N. Tatan, J. Haruyama, O. Sugino, "Magnetic phases of electron-doped, infinite-layer Sr_1−xLa_xCuO₂ from first-principles density functional calculations", arXiv:2308.10659.
• M. Zaki, Jayadeva, Mausam, N. M. A. Krishnan, "MaScQA: A Question Answering Dataset for Investigating Materials Science Knowledge of Large Language Models", arXiv:2308.09115.
• S. H. Soundararaj, A. Sharma, M. Jain, "Quantum MASALA: Quantum MAterialS Ab initio eLectronic-structure pAckage", arXiv:2308.07277.
• N. T. Hung, J. Huang, Y. Tatsumi, T. Yang, R. Saito, "QERaman: An open-source program for calculating resonance Raman spectra based on Quantum ESPRESSO", arXiv:2308.05900.
• T. P. T. Nguyen, K. Yamauchi, "Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl₂ with M=V, Mn, and Ni", arXiv:2308.06068.
• Y. Shinohara, H. Sanada, K. Oguri, "Enhancement of Zener tunneling rate via electron-hole attraction within a time-dependent quasi-Hartree-Fock method", arXiv:2308.06193.
• S. J. Sahoo, Q. Xu, X. Lei, D. Staros, G. R. Iyer, B. Rubenstein, P. Suryanarayana, A. J. Medford, "Self-consistent convolutional density functional approximations: Formulation and application to adsorption at metal surfaces", arXiv:2308.05310.
• I. V. Solovyev, "Liner response theories for interatomic exchange interactions", arXiv:2308.04799.
• L. Bastonero, N. Marzari, "Automated all-functionals infrared and Raman spectra", arXiv:2308.04308.
• J. Zhan, M. Govoni, G. Galli, "Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange", arXiv:2308.03991.
• J. B. Haber, D. Y. Qiu, F. H. da Jornada, J. B. Neaton, "Maximally-Localized Exciton Wannier Functions for Solids", arXiv:2308.03012.
• H. Adachi, R. Endo, H. Shinya, H. Naganuma, M. Uemoto, "First-principles study of spin transport property in L1₀-FePd(001)/graphene heterojunction", arXiv:2308.02171.
• N. Sobrino, D. Jacob, S. Kurth, "What can lattice DFT teach us about real-space DFT?", arXiv:2308.01185.
• T. Aoyama, K. Yoshimi, K. Ido, Y. Motoyama, T. Kawamura, T. Misawa, T. Kato, A. Kobayashi, "H-wave -- A Python package for the Hartree-Fock approximation and the random phase approximation", arXiv:2308.00324.
• G. Colo', K. Hagino, "Orbital-free Density Functional Theory: differences and similarities between electronic and nuclear systems", arXiv:2308.00357.
• M. Uemoto, N. Funaki, K. Yokota, T. Hosoi, T. Ono, "Density functional theory study on effect of NO annealing for SiC(0001) surface with atomic-scale steps", arXiv:2308.00413.
• T. Roy, M. Tsujikawa, M. Shirai, "Ballistic spin-transport properties of magnetic tunnel junctions with MnCr-based ferrimagnetic quaternary Heusler alloys", arXiv:2307.16442.
• T. Ohgoe, H. Iwakiri, M. Kohda, K. Ichikawa, Y. O. Nakagawa, H. O. Valencia, S. Koh, "Demonstrating Quantum Computation for Quasiparticle Band Structures", arXiv:2307.14607.
• E. Gazzarrini, R. K. Cersonsky, M. Bercx, C. S. Adorf, N. Marzari, "The rule of four: anomalous stoichiometries of inorganic compounds", arXiv:2307.14742.
• J. Tsuchiya, M. Shiga, S. Tsuneyuki, E. C. Thompson, "Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study", arXiv:2307.14214.
• K. Ido, M. Kawamura, Y. Motoyama, K. Yoshimi, Y. Yamaji, S. Todo, N. Kawashima, T. Misawa, "Update of HΦ: Newly added functions and methods in versions 2 and 3", arXiv:2307.13222.
• H. Watanabe, K. Shinohara, T. Nomoto, A. Togo, R. Arita, "Symmetry Analysis with Spin Crystallographic Groups: Disentangling Spin-Orbit-Free Effects in Emergent Electromagnetism", arXiv:2307.11560.
• G. Xing, Y. Miura, T. Tadano, "First-principles prediction of phase transition of YCo₅ from self-consistent phonon calculations", arXiv:2307.11304.
• Y. Jiang, Z. Song, T. Zhu, Z. Fang, H. Weng, Z.-X. Liu, J. Yang, C. Fang, "Enumeration of spin-space groups: Towards a complete description of symmetries of magnetic orders", arXiv:2307.10371.
• J. Ren, X. Chen, Y. Zhu, Y. Yu, A. Zhang, J. Li, C. Li, Q. Liu, "Enumeration and representation of spin space groups", arXiv:2307.10369.
• Z. Xiao, J. Zhao, Y. Li, R. Shindou, Z.-D. Song, "Spin Space Groups: Full Classification and Applications", arXiv:2307.10364.
• S. J. Blundell, T. Lancaster, "DFT+μ: Density Functional Theory for Muon Site Determination", Appl. Phys. Rev. 10, 021316 (2023) [arXiv:2307.10076].
• M. Wang, et al., "Emergent zero-field anomalous Hall effect in a reconstructed rutile antiferromagnetic metal", arXiv:2307.05990.
• M. Li, M. J. Ford, R. Kobayashi, R. D. Amos, J. R. Reimers, "Reliable density functional and G_0 W_0 approaches to the calculation of bandgaps in 2D materials", arXiv:2307.03933.

〔最初〕

• T. R. Scott, J. Kozlowski, S. Crisostomo, A. Pribram-Jones, K. Burke, "Exact Conditions for Ensemble Density Functional Theory", arXiv:2307.00187.
• Y. Kabata, S. Matsutani, Y. Noda, Y. Ogata, J. Onoe, "A novel symmetry in nanocarbons: pre-constant discrete principal curvature structure", arXiv:2306.15839.
• T. Ozaki, "Closest Wannier functions to a given set of localized orbitals", arXiv:2306.15296.
• G. Marini, G. Marchese, G. Profeta, J. Sjakste, F. Macheda, F. Mauri, M. Calandra, "EPIq : an open-source software for the calculation of electron-phonon interaction related properties", arXiv:2306.15462.
• N. Mitsuishi, et al., "Unveiling the orbital-selective electronic band reconstruction through the structural phase transition in TaTe₂", arXiv:2306.15627.
• Q. Ou, P. Tuo, W. Li, X. Wang, Y. Chen, L. Zhang, "DeePKS Model for Halide Perovskites with the Accuracy of Hybrid Functional", arXiv:2306.14486.
• D. Bhoi, et al., "Fermi surface reconstruction due to the orthorhombic distortion in Dirac semimetal YbMnSb₂", arXiv:2306.12732.
• Z. Li, G. Antonius, Y.-H. Chan, S. G. Louie, "Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW", arXiv:2306.12075.
• K. Choudhary, et al., "Large Scale Benchmark of Materials Design Methods", arXiv:2306.11688.
• D. Mejia, S. Clark, J. C. Verduzco, M. Zentner, L. Zentner, G. Klimeck, A. Strachan, "nanoHUB services for FAIR simulations and data: ResultsDB and Sim2Ls", arXiv:2306.11062.
• S.-H. Jang, Y. Motome, "Metallic ruthenium ilmenites: first-principles study of MgRuO₃ and CdRuO₃", arXiv:2306.11542.
• J. V. V. Cassiano, A. L. Araujo, P. E. F. Junior, G. J. Ferreira, "DFT2kp: effective kp models from ab-initio data", arXiv:2306.08554.
• T. Habe, "Stable 2R van der Waals heterostructures of NbS₂ and MSe₂ for M=Mo and W", Phys. Rev. B 107, L241404 (2023) [arXiv:2306.08790].
• J. Bloch, A. Cavalleri, V. Galitski, M. Hafezi, A. Rubio, "Strongly-Correlated Electron-Photon Systems", arXiv:2306.07313.
• H. Sakakibara, N. Kitamine, M. Ochi, K. Kuroki, "Possible high T_c superconductivity in La₃Ni₂O₇ under high pressure through manifestation of a nearly-half-filled bilayer Hubbard model", arXiv:2306.06039.
• J. M. Kahk, J. Lischner, "Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids", arXiv:2306.05928.
• S. Yamashita, A. Sakuma, "Finite-temperature second-order perturbation analysis of magnetocrystalline anisotropy energy of L10-type ordered alloys", arXiv:2306.05681.
• C.-N. Yeh, M. A. Morales, "Low-Scaling Algorithm for the Random Phase Approximation using Tensor Hypercontraction with k-point Sampling", arXiv:2306.04880.
• R. Akashi, "Bragg Intersections", arXiv:2306.04238.
• H. Ishikawa, T. Yajima, D. Nishio-Hamane, S. Imajo, K. Kindo, M. Kawamura, "Superconductivity at 12 K in La₂IOs₂: a 5d metal with osmium honeycomb layer", Phys. Rev. Materials 7, 054804 (2023) [arXiv:2306.01239].
• A. Yamasaki, et al., "Bulk superconductivity in Pb-substituted BiS2-based compounds studied by hard-x-ray spectroscopy", arXiv:2305.19622.
• R. Liu, D. Zheng, X. Liang, X. Ren, M. Chen, W. Li, "Implementation of the SCAN Exchange-Correlation Functional with Numerical Atomic Orbitals", arXiv:2305.19662.
• K. Shimizu, R. Otsuka, M. Hara, E. Minamitani, S. Watanabe, "Prediction of Born effective charges using neural network to study ion migration under electric fields: applications to crystalline and amorphous Li₃PO₄", arXiv:2305.19546.
• P. E. Lammert, "Kohn-Sham computation and the bivariate view of density functional theory", arXiv:2305.17795.
• E. Bosoni, et al., "How to verify the precision of density-functional-theory implementations via reproducible and universal workflows", arXiv:2305.17274.
• Z. Zhao, C. Verdozzi, F. Aryasetiawan, "Dynamical exchange-correlation potential formalism for spin-12 Heisenberg and Hubbard chains: the antiferromagnetic/half-filled case", arXiv:2305.16879.
• E. Monino, P.-F. Loos, "Connections and performances of Green's function methods for charged and neutral excitations", arXiv:2305.16959.
• B. Kanungo, J. Hatch, P. M. Zimmerman, V. Gavini, "Exact and model exchange-correlation potentials for open-shell systems", arXiv:2305.15620.
• M. Uemoto, M. Nishiura, T. Ono, "Valley-dependent transport property of Stone--Wales and blister defects in graphene", arXiv:2305.15726.
• K. Akiba, T. C. Kobayashi, "Phonon-mediated superconductivity in the Sb-square-net compound LaCuSb₂", arXiv:2305.15619.
• P. Singh, M. K Harbola, "Density Functional Theory of Material Design: Fundamentals and Applications -- I", Oxford Open Materials Science, Volume 1, Issue 1, 2021, itab018 [arXiv:2305.14634].
• A. Kumar, P. Singh, M. K. Harbola, "Density Functional Theory of Material Design: Fundamentals and Applications -- II", arXiv:2305.14624.
• Y. Hattori, K. Sagisaka, S. Yoshizawa, Y. Tokumoto, K. Edagawa, "Topological surface states hybridized with bulk states of Bi-doped PbSb₂Te₄ revealed in quasiparticle interference", arXiv:2305.15198.
• L. Schaufelberger, M. E. Merkel, A. M. Tehrani, N. A. Spaldin, C. Ederer, "Exploring energy landscapes of charge multipoles using constrained density functional theory", arXiv:2305.13988.
• T. Asaba, et al., "Growth of self-integrated atomic quantum wires and junctions of a Mott semiconductor", Sci. Adv. 9, eabq5561(2023) [arXiv:2305.12700].
• B. Zhang, et al., "Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations", arXiv:2305.07679.
• M. Fukuda, T. Ozaki, "Electronic band structure change with structural transition of buckled Au₂X monolayers induced by strain", arXiv:2305.08111.
• M. Hellgren, L. Baguet, "Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations", arXiv:2305.06885.
• K. Toyoura, "Multi-Hill Strategy in Metadynamics for Interstitial Diffusion in Crystals", arXiv:2305.05978.
• I. B. Garba, T. Morresi, C. Bouillaguet, M. Casula, L. Paulatto, "Reciprocal space temperature-dependent phonons method from ab-initio dynamics", arXiv:2305.05725.
• Y. J. Franzke, W. M. Schosser, F. Pauly, "Self-Consistent and Efficient Treatment of Relativistic Effects with Periodic Density Functional Methods: Energies, Gradients, and Stress Tensors", arXiv:2305.03817.
• M. G. Zauchner, A. Horsfield, J. Lischner, "Accelerating GW calculations through machine learned dielectric matrices", arXiv:2305.02990.
• H. Kotegawa, et al., "Large anomalous Hall effect at zero magnetic field and unusual domain switching in an orthorhombic antiferromagnetic material NbMnP", arXiv:2305.02028.
• D. Bennett, W. J. Jankowski, G. Chaudhary, E. Kaxiras, R.-J. Slager, "Theory of polarization textures in crystal supercells", arXiv:2305.01404.
• S. Yamada, K. Yabana, T. Otobe, "Subcycle control of valley-selective excitation via dynamical Franz-Keldysh effect in WSe₂ monolayer", arXiv:2305.00657.
• Y. Hinuma, S. Mine, T. Toyao, T. Kamachi, K. Shimizu, "Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc", Phys. Chem. Chem. Phys. 23, 23768-23777 (2021) [arXiv:2305.00395].
• Y. Hinuma, S. Mine, T. Toyao, Z. Maeno, K. Shimizu, "Surface activation by electron scavenger metal nanorod adsorption on TiH₂, TiC, TiN, and Ti₂O₃", Phys. Chem. Chem. Phys. 23, 16577-16593 (2021) [arXiv:2305.00390].
• Y. Hinuma, M. Kohyama, S. Tanaka, "Boundary Plane-Oriented Grain Boundary Model Generation", Modelling Simul. Mater. Sci. Eng. 30 (2022) 045005 [arXiv:2305.00388].

〔最初〕

• Z.-F. Liu, "Density functional descriptions of interfacial electronic structure", arXiv:2305.00284.
• E. Pedretti, P. Restuccia, M. C. Righi, "Xsorb: a software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface", arXiv:2304.14353.
• R. Tamura, K. Tsuda, S. Matsuda, "NIMS-OS: An automation software to implement a closed loop between artificial intelligence and robotic experiments in materials science", arXiv:2304.13927.
• Z. A. Moldabekov, X. Shao, M. Pavanello, J. Vorberger, F. Graziani, T. Dornheim, "Imposing Correct Jellium Response Is Key to Predict Linear and Non-linear Density Response by Orbital-Free DFT", arXiv:2304.11169.
• S. Mine, T. Toyao, K. Shimizu, Y. Hinuma, "Comparison of Matlantis and VASP bulk formation and surface energies in metal hydrides, carbides, nitrides, oxides, and sulfides", arXiv:2304.10820.
• S. Hayakawa, T. Chono, K. Watanabe, S. Kawano, K. Nakamura, K. Miyazaki, "Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications", arXiv:2304.10855.
• P. Okun, A. C. Cancio, K. Burke, "Orbital-free functional with sub-milliHartree errors for slabs", arXiv:2304.11115,
• S. Ono, Y. Kumagai, "Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation", arXiv:2304.05567.
• D. Wickramaratne, I. I. Mazin, "Ising superconductivity: a first-principles perspective", arXiv:2304.03759.
• P. Bonfa, S. Sharma, J. K. Dewhurst, "Partially deorbitalized meta-GGA", arXiv:2304.02363.
• P. Kuchment, "Analytic and algebraic properties of dispersion relations (Bloch varieties) and Fermi surfaces. What is known and unknown", arXiv:2304.01478.
• Y. Shinoda, Y. Okamoto, Y. Yamakawa, D. Hirai, K. Takenaka, "Superconductivity in Ternary Scandium Tellurides with 3d, 4d, and 5d Transition Metals", arXiv:2304.01444.
• Y. Kumagai, "Finite-size corrections for defect energetics in one-dimensional configuration-coordinate diagrams", arXiv:2304.01454.
• G. Jin, H. Pang, Y. Ji, Z. Dai, L. He, "PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model", arXiv:2303.18004.
• Y. Harashima, et al., "Finite temperature effects on the structural stability of Si-doped HfO₂ using first-principles calculations", arXiv:2303.14891.
• G. Harsha, T. M. Henderson, G. E. Scuseria, "Thermofield theory for finite-temperature electronic structure", arXiv:2303.12318.
• H. Wang, J. Zhuang, Z. Zhang, Q. Zhang, R. M. Wentzcovitch, "pgm: A Python package for free energy calculations within the phonon gas model", arXiv:2303.11583.
• R. Zhang, J. Jiang, A. Mishkin, J. N. Fry, H.-P. Cheng, "RASCBEC: RAman Spectroscopy Calculation via Born Effective Charge", arXiv:2303.10228.
• M. Dumaz, C. Romero-Bohorquez, D. Adjeroh, A. H. Romero, "Topic Modeling in Density Functional Theory on Citations of Condensed Matter Electronic Structure Packages", arXiv:2303.10239.
• K. Tachiki, Y. Nishiya, J. Iwata, Y. Matsushita, "Effect of nitrogen introduced at the SiC/SiO₂ interface and SiC side on the electronic states by first-principles calculation", arXiv:2303.08527.
• A. Fediai, P. Reiser, J. E. O. Pena, P. Friederich, W. Wenzel, "Accurate GW frontier orbital energies of 134 kilo molecules", arXiv:2303.08708.
• A. Schobert, J. Berges, E. G. C. P. van Loon, M. A. Sentef, S. Brener, M. Rossi, T. O. Wehling, "Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials", arXiv:2303.07261.
• B. Kanungo, A. D. Kaplan, C. Shahi, V. Gavini, J. P. Perdew, "Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights", arXiv:2303.05318.
• H. Yoshioka, J. Iwata, Y. Matsushita, "Atomic scale localization of Kohn-Sham wavefunction at SiO2/4H-SiC interface under electric field, deviating from envelope function by effective mass approximation", arXiv:2303.05085.
• H. Takagi, et al., "Spontaneous topological Hall effect induced by non-coplanar antiferromagnetic order in intercalated van der Waals materials", arXiv:2303.04879.
• M. P. Polak, D. Morgan, "Extracting Accurate Materials Data from Research Papers with Conversational Language Models and Prompt Engineering -- Example of ChatGPT", arXiv:2303.05352.
• Y. Kitaoka, H. Imamura, "First-principles study of enhancement of perpendicular magnetic anisotropy obtained by inserting an ultrathin LiF layer at an Fe/MgO interface", arXiv:2303.04382.
• W. Dobrautz, I. O. Sokolov, K. Liao, P. L. Rios, M. Rahm, A. Alavi, I. Tavernelli, "Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware", arXiv:2303.02007.
• E. L. Briggs, W. Lu, J. Bernholc, "Adaptive Finite Differencing in High Accuracy Electronic Structure Calculations", arXiv:2303.01937.
• G. Stefanucci, R. van Leeuwen, E. Perfetto, "In- and out-of-equilibrium ab initio theory of electrons and phonons", arXiv:2303.02102.
• M. Dogan, K.-H. Liou, J. R. Chelikowsky, "Solving the electronic structure problem for over 100,000 atoms in real-space", arXiv:2303.00790.
• G. Marchese, F. Macheda, L. Binci, M. Calandra, P. Barone, F. Mauri, "Born effective charges and vibrational spectra in super and bad conducting metals", arXiv:2303.00741.
• K. Kurita, T. Misawa, K. Yoshimi, K. Ido, T. Koretsune, "Interface tool from Wannier90 to RESPACK: wan2respack", arXiv:2302.13531.
• Y. Tanaka, S. Tsuneyuki, "Microscopic mechanism of ultrashort-pulse laser ablation of metals: a molecular dynamics study incorporating electronic entropy effects", arXiv:2302.13282.
• T. Chiarotti, A. Ferretti, N. Marzari, "Energies and spectra of solids from the algorithmic inversion of localized GW", arXiv:2302.12193.
• L. Lacombe, N. T. Maitra, "Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects", arXiv:2302.11366.
• J. Lee, J. Oba, N. Ohba, S. Kajita, "Creation of crystal structure reproducing X-ray diffraction pattern without using database", arXiv:2302.10464.
• M. S. Zini, et al., "Quantum simulation of battery materials using ionic pseudopotentials", arXiv:2302.07981.
• S. Chen, S. Zhang, "Computation of forces and stresses in solids: towards accurate structural optimizations with auxiliary-field quantum Monte Carlo", arXiv:2302.07460.
• M. Ochi, "TC++: First-principles calculation code for solids using the transcorrelated method", Comput. Phys. Commun. 287, 108687 (2023) [arXiv:2302.07420].
• K. Sagisaka, T. Kusawake, D. Bowler, S. Ohno, "Emergence of metallic surface states and negative differential conductance in thin β-FeSi₂ films on Si(001)", J. Phys.: Condens. Matter 35, 135001 (2023) [arXiv:2302.07680].
• T. Tojo, K. Takeda, "Non-adiabatic Berry phase for semiconductor heavy holes under the coexistence of Rashba and Dresselhaus spin-orbit interactions", arXiv:2302.07436.
• E. Linscott, et al., "koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals", arXiv:2302.07759.

〔最初〕

• M. Horton, et al., "Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms", arXiv:2302.06147.
• J. K. Desmarais, B. Kirtman, M. Rerat, "First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Modern Theory with Modern Functionals", arXiv:2302.05635.
• B. Cunningham, M. Grüning, D. Pashov, M. van Schilfgaarde, "QSGW^: Quasiparticle Self consistent GW with ladder diagrams in W", arXiv:2302.06325.
• J. Krumland, C. Cocchi, "Electronic structure of low-dimensional inorganic/organic interfaces: Hybrid density functional theory, G₀W₀, and electrostatic models", arXiv:2302.05367.
• M. P. Polak, et al., "Flexible, Model-Agnostic Method for Materials Data Extraction from Text Using General Purpose Language Models", arXiv:2302.04914.
• B. Thapa, X. Jing, J. E. Pask, P. Suryanarayana, I. I. Mazin, "Assessing the source of error in local orbital-free density functionals", arXiv:2302.05376.
• Z. A. Moldabekov, M. Pavanello, M. P. Boehme, J. Vorberger, T. Dornheim, "Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels", arXiv:2302.04822.
• R. Masuki, T. Nomoto, R. Arita, T. Tadano, "Full optimization of quasiharmonic free energy with anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO", arXiv:2302.04537.
• A. Pandit, A. Bongiorno, "A first-principles method to calculate fourth-order elastic constants of solid materials", arXiv:2302.01965.
• Y. Chang, L. K. Wagner, "Learning emergent models from ab initio many-body calculations", arXiv:2302.02899.
• F. Schilberth, et al., "Nodal line resonance generating the giant anomalous Hall effect of Co₃Sn₂S₂", arXiv:2301.13726.
• A. S. Moskvin, "DFT, L(S)DA, LDA+U, LDA+DMFT..., whether we do approach to a proper description of optical response for strongly correlated systems?", Optics and Spectroscopy, 121, 467 (2016) [arXiv:2301.11979].
• V. Sharma, L. A. Collins, A. J. White, "Stochastic and Mixed Density Functional Theory within the projector augmented wave formalism for the simulation of warm dense matter", arXiv:2301.12018.
• I. Y. Zhang, X. Ren, "Introduction to the Fifth-rung Density Functional Approximations: Concept, Formulation, and Applications", arXiv:2301.12119.
• T. P. T. Nguyen, K. Yamauchi, "Ab initio prediction of anomalous Hall effect in antiferromagnetic CaCrO₃", arXiv:2301.10432.
• R. Iwazaki, H. Shinaoka, S. Hoshino, "Material-based analysis of spin-orbital Mott insulators", arXiv:2301.09824.
• C. J. C. Scott, O. J. Backhouse, G. H. Booth, "A 'moment-conserving' reformulation of GW theory", arXiv:2301.09107.
• A. Togo, L. Chaput, T. Tadano, I. Tanaka, "Implementation strategies in phonopy and phono3py", arXiv:2301.05784.
• K. Karlsson, F. Aryasetiawan, "Time-dependent exchange-correlation hole and potential of the electron gas", arXiv:2301.05590.
• M. L. Urquiza, M. Gatti, F. Sottile, "Pseudopotential Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures: excitonic effects in Al₂O₃", arXiv:2301.04199.
• D. A. Leon, A. Ferretti, D. Varsano, E. Molinari, C. Cardoso, "Efficient full frequency GW for metals using a multipole approach for the dielectric screening", arXiv:2301.02282.
• N. Lee, A. J. W. Thom, "Studies on the Transcorrelated Method", arXiv:2301.02590.
• K. Parlinski, "Ab initio calculations of thermal conductivities in crystals", arXiv:2301.01831.
• M. Hiraishi, H. Okabe, A. Koda, R. Kadono, T. Ohsawa, N. Ohashi, K. Ide, T. Kamiya, H. Hosono, "Local electronic structure of dilute hydrogen in β-Ga₂O₃ probed by muons", arXiv:2301.01883.
• X. Dai, A. Zhou, Y. Zhou, "An extended plane wave framework for the electronic structure calculations of twisted bilayer material systems", arXiv:2301.01393.
• D. Hill, J. Shotton, C. A. Ullrich, "Magnetization dynamics with time-dependent spin-density functional theory: significance of exchange-correlation torques", arXiv:2301.01509.
• X. Liu, Y. Lin, J. Feng, "An implementation of the density functional perturbation theory in the PAW framework", arXiv:2301.00143.
• M. I. N. Rosa, B. L. Davis, L. Liu, M. Ruzzene, M. I. Hussein, "Material vs. structure: Topological origins of band-gap truncation resonances in periodic structures", arXiv:2301.00101.
• Y. Ota, K. Kaneko, T. Onuma, S. Fujita, "Natural band alignment of MgO_1−xS_x alloys", arXiv:2212.13330.
• T. Kosugi, H. Nishi, Y. Matsushita, "First-quantized eigensolver for ground and excited states of electrons under a uniform magnetic field", arXiv:2212.13800.
• S. Mankovsky, H. Lange, S. Polesya, H. Ebert, "Spin-lattice interaction parameters from first principles: theory and implementation", arXiv:2212.12430.
• Y. Han, J. Wang, C. Ding, H. Gao, S. Pan, Q. Jia, J. Sun, "Prediction of surface reconstructions using MAGUS", arXiv:2212.11549.
• M. Zacharias, G. Volonakis, F. Giustino, J. Even, "Anharmonic lattice dynamics via the special displacement method", arXiv:2212.10633.
• K. Oqmhula, T. Toma, R. Maezono, K. Hongo, "First-Principles-Based Insight into Electrochemical Reactivity in a Cobalt-Carbonate-Hydrate Pseudocapacitor", arXiv:2212.10814.
• K. Nakazawa, Y. Kato, Y. Motome, "One, two, three, … infinity: topological properties of thin films of Co-based shandite", arXiv:2212.09026.
• F. J. d. Santos, N. Marzari, "Fermi energy determination for advanced smearing techniques", arXiv:2212.07988.
• Y. Schubert, N. Marzari, E. Linscott, "Testing Koopmans spectral functions on the analytically-solvable Hooke's atom", arXiv:2212.05950.
• B. Zhang, X. Jing, S. Kumar, P. Suryanarayana, "Version 2.0.0 -- M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations", arXiv:2212.05870.

〔最初〕

• S. Jana, S. Smiga, L. A. Constantin, P. Samal, "Meta-generalized gradient approximation of adiabatic connection semilocal correlation functional", arXiv:2212.04610.
• K. Ishito, H. Mao, K. Kobayashi, Y. Kousaka, Y. Togawa, H. Kusunose, J. Kishine, T. Satoh, "Chiral phonons: circularly polarized Raman spectroscopy and ab initio calculations in a chiral crystal tellurium", arXiv:2212.02720.
• I. V. Solovyev, "Linear Response Based Theories for Dzyaloshinskii-Moriya Interactions", arXiv:2212.02808.
• W. A. Wheeler, et al., "PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF", arXiv:2212.01482.
• Y. Xie, K. Shibata, T. Mizoguchi, "interface_master: Python package building CSL and approximate CSL interfaces of any two lattices -- an effective tool for interface engineers", arXiv:2211.15173.
• K. Shinohara, A. Togo, I. Tanaka, "Algorithm for deriving magnetic space-group information", arXiv:2211.15008.
• S. Abedi, M. T. Ahmadpour, S. Baninajarian, H. Kahnouji, S. J. Hashemifar, Z.-K. Han, S. V. Levchenko, "A benchmark of first-principles methods for accurate prediction of semiconductor band gaps", arXiv:2211.14644.
• K. Sakakibara, D. M. Packwood, "Discrete Choice Models, Market Shares, and Density Functional Theory: Application to Monolayer Nanomaterials", arXiv:2211.09952.
• S. Das, V. Gavini, "Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low rank approximation of the dielectric matrix", arXiv:2211.07894.
• P. Xie, R. Car, Weinan E, "Ab Initio Generalized Langevin Equations", arXiv:2211.06558.
• A. Raghav, R. Maezono, K. Hongo, S. Sorella, K. Nakano, "Towards chemical accuracy using the Jastrow correlated antisymmetrized geminal power ansatz", arXiv:2211.05447.
• Y. Yamamoto, T. Baruah, P.-H. Chang, S. Romero, R. R. Zope, "Self-consistent implementation of locally scaled self-interaction-correction method", arXiv:2211.03931.
• Y. Damour, R. Quintero-Monsebaiz, M. Caffarel, D. Jacquemin, F. Kossoski, A. Scemama, P.-F. Loos, "Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality", arXiv:2211.04120.
• K. Wu, Y. Li, W. Wu, L. Lin, W. Hu, J. Yang, "Hamiltonian Transformation for Band Structure Calculations", arXiv:2211.02846.
• K. Liao, H. Zhai, E. M. Christlmaier, T. Schraivogel, P. L. Rios, D. Kats, A. Alavi, "Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in ab initio Systems", arXiv:2211.00173.
• A. Burgess, E. Linscott, D. D. O'Regan, "A DFT+U type functional derived to explicitly address the flat plane condition", arXiv:2210.17404.
• V. Venugopal, S. Pai, E. Olivetti, "MatKG: The Largest Knowledge Graph in Materials Science -- Entities, Relations, and Link Prediction through Graph Representation Learning", arXiv:2210.17340.
• H. Tanaka, K. Kuroda, T. Matsushita, "SPADExp: A photoemission angular distribution simulator directly linked to first-principles calculations", arXiv:2210.17247.
• T. Amano, T. Yamazaki, R. Akashi, T. Tadano, S. Tsuneyuki, "Lattice dielectric properties of rutile TiO₂: First-principles anharmonic self-consistent phonon study", arXiv:2210.15873.
• S. Yamada, T. Otobe, D. Freeman, A. Kheifets, K. Yabana, "Propagation effects in high-harmonic generation from dielectric thin films", arXiv:2210.14430.
• K. Yoshimi, T. Misawa, T. Tsumuraya, H. Seo, "Comprehensive ab initio investigation of the phase diagram of quasi-one-dimensional molecular solids", arXiv:2210.13726.
• A. Castellano, F. Bottin, J. Bouchet, A. Levitt, G. Stoltz, "Ab initio Canonical Sampling based on Variational Inference", Phys. Rev. B 106, L161110 (2022)[arXiv:2210.11531].
• A. Kusaba, S. Nitta, K. Shiraishi, T. Kuboyama, Y. Kangawa, "Beyond ab initio reaction simulator: an application to GaN metalorganic vapor phase epitaxy", Appl. Phys. Lett. 121, 162101 (2022)[arXiv:2210.11748].
• L. Fiedler, et al., "Predicting the Electronic Structure of Matter on Ultra-Large Scales", arXiv:2210.11343.
• V. Raghuraman, Y. Wang, M. Widom, "Analysis of ab-initio total energies obtained by different DFT implementations", arXiv:2210.10069.
• K. Yamauchi, I. Hamada, "Hydrogen-Induced Metal-Insulator Transition Accompanied by Inter-Layer Charge Ordering in SmNiO₃", arXiv:2210.07656.
• J. Otsuki, K. Yoshimi, Y. Nakanishi-Ohno, M. Sekania, L. Chioncel, M. Mizumaki, "Compressed Sensing of Compton Profiles for Fermi Surface Reconstruction: Concept and Implementation", arXiv:2210.07701.
• Y. Nomura, R. Akashi, "Density functional theory", arXiv:2210.07647.
• T. Hatanaka, T. Nomoto, R. Arita, "Magnetic interactions in intercalated transition metal dichalcogenides: a study based on ab initio model construction", arXiv:2210.07740.
• K. Akiba, N. Umeshita, T. C. Kobayashi, "Observation of superconductivity and its enhancement at the charge density wave critical point in LaAgSb₂", arXiv:2210.07175.
• P. Song, Z. Hou, K. Hongo, R. Maezono, "(La,Th)H₁₀: the potential high-Tc superconductors stabilized thermodynamically below 200 GPa", arXiv:2210.06371.
• V. Wang, G. Tang, Y.-C. Liu, Y.-Y. Liang, H. Mizuseki, Y. Kawazoe, W.-T. Geng, "Computational Search for Two-Dimensional Photocatalysts", arXiv:2210.04423.
• D. Hickox-Young, D. Puggioni, J. M. Rondinelli, "Polar Metals Taxonomy for Materials Classification and Discovery", arXiv:2210.05110.
• S. Bhowal, N. A. Spaldin, "Polar metals: Principles and Prospects", arXiv:2210.02993.
• T. Biswas, A. K. Singh, "pyGWBSE: A high throughput workflow package for GW-BSE calculations", arXiv:2210.00152.
• J. Kitagawa, "Magnetic properties, electrical resistivity, and hardness of high-entropy alloys FeCoNiPd and FeCoNiPt", arXiv:2209.14506.
• R. Maji, E. Degoli, M. Calatayud, V. Veniard, E. Luppi, "Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids", arXiv:2209.14841.
• N. Yoneyama, M. K. Nuryadin, T. Tsumuraya, S. Iguchi, T. Takei, N. Kumada, M. Nagao, I. Tanaka, T. Sasaki, "A Monomer Mott Insulator (BEDT-TTF)Cu[N(CN)₂]₂ as a Potential Nodal Line System", arXiv:2209.13996.
• D. Ohki, K. Yoshimi, A. Kobayashi, T. Misawa, "Gap opening mechanism for correlated Dirac electrons in organic compounds α-(BEDT-TTF)₂I₃ and α-(BEDT-ESeF)₂I₃", arXiv:2209.13460.
• V. Gavini, et al., "Roadmap on Electronic Structure Codes in the Exascale Era", arXiv:2209.12747.
• N. Yoshikawa, et al., "Light-induced chiral gauge field in a massive 3D Dirac electron system", arXiv:2209.11932.
• M. Chen, R. Baer, E. Rabani, "Structure Optimization with Stochastic Density Functional Theory", arXiv:2209.11403.
• F. Zheng, L, Wang, "A multi k-point nonadiabatic molecular dynamics for periodic systems", arXiv:2209.10739.
• J. Otsuki, K. Yoshimi, H. Shinaoka, H. O. Jeschke, "Multipolar ordering from dynamical mean field theory with application to CeB₆", arXiv:2209.10429.
• S. Ono, H. Satomi, J. Yuhara, "Small atoms fall into bulk from non-close-packed surfaces?", arXiv:2209.10025.
• A. F. Z. Abidin, I. Hamada, "Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst", Surf. Sci. 724, 122144 (2022) [arXiv:2209.08226].
• Z. Jiang, D. West, S. Zhang, "A Universal Description of Workfunction", arXiv:2209.08692.

〔最初〕

• M. Moran, M. W. Gaultois, V. V. Gusev, M. J. Rosseinsky, "Site-Net: Using global self-attention and real-space supercells to capture long-range interactions in crystal structures", arXiv:2209.08190.
• H. Watanabe, T. Shirakawa, K. Seki, H. Sakakibara, T. Kotani, H. Ikeda, S. Yunoki, "Monte Carlo study of cuprate superconductors in a four-band d-p model: Role of orbital degrees of freedom", arXiv:2209.07732.
• K. Masuda, H. Itoh, Y. Sonobe, H. Sukegawa, S. Mitani, Y. Miura, "Band-folding-driven high tunnel magnetoresistance ratios in (111)-oriented junctions with SrTiO₃ barriers", arXiv:2209.06462.
• J. Lei, T. Zhu, "Gaussian-Based Quasiparticle Self-Consistent GW for Periodic Systems", arXiv:2209.06179.
• I. Lebedeva, A. Garcia, E. Artacho, P. Ordejon, "Modular implementation of linear and cubic-scaling approaches based on the orbital minimization method in electronic structure codes using atomic orbitals", arXiv:2209.05934.
• S. Yoshikawa, R. Sato, R. Akashi, S. Todo, S. Tsuneyuk, "A Noise-Robust Data Assimilation Method for Crystal Structure Prediction Using Powder Diffraction Intensity", arXiv:2209.05850.
• M. Annegarn, J. M. Kahk, J. Lischner, "Combining time-dependent density functional theory and the ΔSCF approach for accurate core-electron spectra", arXiv:2209.04253.
• Y. Miura, J. Okabayashi, "Understanding magnetocrystalline anisotropy based on orbital and quadrupole moments", arXiv:2209.04070.
• H. Cui, S. Yang, K.-H. Xue, J. Huang, X. Miao, "On the self-consistency of DFT-1/2", arXiv:2209.01636.
• T. Mizoguchi, Y. Gao, M. Maruyama, Y. Hatsugai, S. Okada, "Unconventional Gapless Semiconductor in Extended Martini Network in Honeycomb Covalent Materials", arXiv:2209.00775.
• Y. Zhao, R. Sato, S. Tsuneyuki, "Accelerating Simulated Annealing of Glassy Materials with Data Assimilation", arXiv:2209.01160.
• S. D. Sabatino, J. Koskelo, J. A. Berger, P. Romaniello, "Screened extended Koopmans' theorem: photoemission at weak and strong correlation", arXiv:2209.00933.
• Y. Li, Z. Zhan, Y. Li, S. Yuan, "TBPLaS: a Tight-Binding Package for Large-scale Simulation", arXiv:2209.00806.
• K. Higuchi, M. Higuchi, "Theoretical description of the first-order phase transition of aluminum from a superconducting to normal state by the current-density functional theory for superconductors", arXiv:2209.00298.
• K. Higuchi, D. B. Hamal, M. Higuchi, "Second-order phase transition of silicon from a band insulator to metal induced by strong magnetic fields", arXiv:2208.14690.
• Y. Ji, P. Lin, X. Ren, L. He, "Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps", arXiv:2208.13375.
• H. Matsuoka, T. Habe, Y. Iwasa, M. Koshino, M. Nakano, "Spontaneous spin-valley polarization in NbSe₂ at a van der Waals interface", arXiv:2208.13150.
• V. Blum, M. Rossi, S. Kokott, M. Scheffler, "The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale", arXiv:2208.12335.
• T. Fukazawa, T. Miyake, "Pareto front analysis and multi-objective Bayesian optimization for (R, Z)(Fe,Co,Ti)₁₂ (R = Y, Nd, Sm; Z = Zr, Dy)", arXiv:2208.11919.
• Y. Fan, J. Liu, X. Zeng, Z. Xu, H. Shang, Z. Li, J. Yang, "Q^2Chemistry: A quantum computation platform for quantum chemistry", arXiv:2208.10978.
• H. Li, Z. Sun, Y. Su, H. Lin, H. Huang, D. Li, "Linear Response Functions Respecting Ward-Takahashi Identity and Fluctuation-Dissipation Theorem within GW Approximation", arXiv:2208.10401.
• H.-Y. Chen, T. Nomoto, R. Arita, "Development of ab initio method for exciton condensation and its application to TiSe₂", arXiv:2208.10019.
• M. Ghim, C.-H. Park, "Converging tetrahedron method calculations for the nondissipative parts of spectral functions", Phys. Rev. B 106, 075126 (2022)[arXiv:2208.08652].
• N. Tancogne-Dejean, A. Rubio, C. A. Ullrich, "Exchange torque in noncollinear spin density functional theory with a semilocal exchange functional", arXiv:2208.07729.
• X. Quan, H. Chen, "A Finite Element Configuration Interaction Method for Wigner Localization", arXiv:2208.07526.
• S. Kvaal, "Moreau--Yosida regularization in DFT", arXiv:2208.05268.
• M. Kothakonda, A. D. Kaplan, E. B. Isaacs, C. J. Bartel, J. W. Furness, J. Ning, C. Wolverton, J. P. Perdew, J. Sun, "Testing the r^2SCAN density functional for the thermodynamic stability of solids with and without a van der Waals correction", arXiv:2208.02841.
• E. J. Weiss, L. Ward, C. Oberdorfer, T. Withrow, D. C. Riegner, A. Agrawal, W. Windl, "Rapid Production of Accurate Embedded-Atom Method Potentials for Metal Alloys", arXiv:2208.02223.
• P. Graziosi, Z. Li, N. Neophytou, "ElecTra Code: Full-Band Electronic Transport Properties of Materials", arXiv:2208.00745.
• F. Freimuth, S. Blügel, Y. Mokrousov, "Moment-functional based spectral density-functional theory", arXiv:2207.13960.
• M. Hirayama, M. T. Schmid, T. Tadano, T. Misawa, M. Imada, "Ab initio material design of Ag-based oxides for high-T_c superconductor", arXiv:2207.12595.
• P. Pokhilko, D. Zgid, "Broken-symmetry self-consistent GW approach: degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets", arXiv:2207.12064.
• J. Kitagawa, K. Hoshi, Y. Kawasaki, R. Koga, Y. Mizuguchi, T. Nishizaki, "Superconductivity and hardness of the equiatomic high-entropy alloy HfMoNbTiZr", arXiv:2207.11845.
• C. Duan, A. Nandy, R. Meyer, N. Arunachalam, H. J. Kulik, "A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery", arXiv:2207.10747.
• H. B. Tran, Y. Matsushita, "Dzyaloshinskii-Moriya interaction in Nd₂Fe₁₄B as the origin of spin reorientation and rotating magnetocaloric effect", arXiv:2207.10408.
• M.-C. Jiang, G.-Y. Guo, M. Hirayama, T. Yu, T. Nomoto, R. Arita, "Efficient hydrogen evolution reaction due to topological polarization", arXiv:2207.10337.

〔最初〕

• C. D. Pemmaraju, A. Deshmukh, "The Levy-Lieb embedding of density functional theory and its Quantum Kernel: Illustration for the Hubbard Dimer using near-term quantum algorithms", arXiv:2207.08995.
• J. Lee, A. Rettig, X. Feng, E. Epifanovsky, M. Head-Gordon, "Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids Near the Basis Set Limit", arXiv:2207.09028.
• P. Song, M. Kawaguchi, Y. Masubuchi, K. Oqmhula, K. Nakano, R. Maezono, K. Hongo, "High-pressure BaCN₂ phases explored by genetic algorithm", arXiv:2207.06181.
• S. Sharma, A. F. White, G. Beylkin, "Fast exchange with Gaussian basis set using robust pseudospectral method", arXiv:2207.04636.
• A. Aouina, M. Gatti, S. Chen, S. Zhang, L. Reining, "Accurate Kohn-Sham auxiliary system from the ground state density of solids", arXiv:2207.03919.
• A. D. Kaplan, M. Levy, J. P. Perdew, "Predictive Power of the Exact Constraints and Appropriate Norms in Density Functional Theory", arXiv:2207.03855.
• J. Wrighton, A. Albavera-Mata, H. F. Rodriguez, T. S. Tan, A. C. Cancio, J. W. Dufty, S. B. Trickey, "Some Problems in Density Functional Theory", arXiv:2207.02213.
• R. Nagai, R. Akashi, "Development of exchange-correlation functionals assisted by machine learning", arXiv:2206.15370.
• G. K. Sunnardianto, Y. Wicaksono, H. Harfah, K. Kusakabe, "Discovery of nanographene for hydrogen storage solving low reversibility issues", arXiv:2206.15060.
• T. Harada, Y. Okada, "Metallic delafossite thin films for unique device applications", arXiv:2206.11482.
• M. Unzog, A. Tal, G. Kresse, "Core-hole excitations using the projector augmented-wave method and the Bethe-Salpeter equation", arXiv:2206.11544.
• T. Tsumuraya, H. Momida, T. Oguchi, "Electronic Origin of Phase Stability in Mg-Zn-Y Alloys with a Long-Period Stacking Order", arXiv:2206.10873.
• K. Suzuki, T. Kotani, K. Sato, "First-principles method justifying the Dieke diagram and beyond", arXiv:2206.10862.
• C.-N. Yeh, S. Iskakov, D. Zgid, E. Gull, "Fully Self-Consistent Finite-Temperature GW in Gaussian Bloch Orbitals for Solids", arXiv:2206.07660.
• R. Koshoji, M. Fukuda, T. Ozaki, "Prediction of quaternary hydrides based on densest ternary sphere packings", arXiv:2206.04971.
• T. Yamada, D. Hirai, T. Oguchi, H. Yamane, Z. Hiroi, "Pseudogap Formation in the Nodal-Line Semimetal NaAlGe", arXiv:2206.04226.
• J.-B. Moree, M. Hirayama, M. T. Schmid, Y. Yamaji, M. Imada, "Ab initio low-energy effective Hamiltonians for high-temperature superconducting cuprates Bi₂Sr₂CuO₆, Bi₂Sr₂CaCu₂O₈ and CaCuO₂", arXiv:2206.01510.
• H. Yang, M. Govoni, A. Kundu, G. Galli, "Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory", arXiv:2206.00891.
• B. A. Barker, J. Deslippe, J. Lischner, M. Jain, O. V. Yazyev, D. A. Strubbe, S. G. Louie, "Fully relativistic GW/Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance", arXiv:2206.00808.
• V. Christiansson, F. Aryasetiawan, "Self-screening corrections beyond the random-phase approximation: Applications to band gaps of semiconductors", arXiv:2206.01169.
• Z. Dai, A. M. Rappe, "Recent Progress in the Theory of Bulk Photovoltaic Effect", arXiv:2206.00602.
• L. Sbailo, A. Fekete, L. M. Ghiringhelli, M. Scheffler, "The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding", arXiv:2205.15686.
• H. Takahashi, T. Akiba, A. H. Mayo, K. Akiba, A. Miyake, M. Tokunaga, H. Mori, R. Arita, S. Ishiwata, "Spin-orbit-derived giant magnetoresistance in a layered magnetic semiconductor AgCrSe₂", Physical Review Materials 6, 054602 (2022) [arXiv:2205.14795].
• T. D. Kühne, C. Plessl, R. Schade, O. Schütt, "CP2K on the road to exascale", arXiv:2205.14741.
• L. M. Ghiringhelli, et al., "Shared Metadata for Data-Centric Materials Science", arXiv:2205.14774.
• J. P. F. LeBlanc, K. Chen, K. Haule, N. V. Prokof'ev, I. S. Tupitsyn, "Dynamic response of the electron gas: Towards the exact exchange-correlation kernel", arXiv:2205.13595.
• M. Ohfuchi, A. Sekine, M. Ohtomo, K. Kawaguchi, "Electronic properties of the steps in bilayer Td-WTe₂", arXiv:2205.12417.
• R. Zhou, D. C. Yost, Y. Kanai, "First-Principles Demonstration of Non-adiabatic Thouless Pumping of Electrons in A Molecular System", arXiv:2205.12360.
• Y. Ou, Y. Ikeda, O. Clemens, B. Grabowski, "Dynamic stabilization of perovskites at elevated temperatures: A comparison between cubic BaFeO₃ and vacancy-ordered monoclinic BaFeO_2.67", arXiv:2205.12190.
• A. Guandalini, P. D'Amico, A. Ferretti, D. Varsano, "Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential", arXiv:2205.11946.
• K. Morita, Y. Kumagai, F. Oba, A. Walsh, "Switchable Electric Dipole from Polaron Localization in Dielectric Crystals", arXiv:2205.11604.
• J. Kim, M. M. May, "Resta-like preconditioning for self-consistent field iterations in the linearized augmented planewave method", arXiv:2205.11209.
• R. Masuki, T. Nomoto, R. Arita, T. Tadano, "Ab-initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO₃", arXiv:2205.08789.
• D. R. Bowler, T. Miyazaki, A. Nakata, L. Truflandier, "The CONQUEST code: large scale and linear scaling DFT", arXiv:2205.08941.
• A. Raghav, K. Hongo, R. Maezono, E. Panda, "Electronic structure and effective mass analysis of doped TiO2 (anatase) systems using DFT+U", arXiv:2205.07218.
• Y. Watanabe, T. Nomoto, R. Arita, "Quantum and temperature effects on crystal structure of superhydride: A path integral molecular dynamics study", arXiv:2205.06524.
• A. Ghaffar, P. Song, K. Nakano, K. Hongo, R. Maezono, "High-T_c superconductivity of clathrate Y₃EuH₂₄", arXiv:2205.05906.

〔最初〕

• X. Zhang, Y. Tsujikawa, I. Tateishi, M. Niibe, T. Wada, M. Horio, M. Hikichi, Y. Ando, K. Yubuta, T. Kondo, I. Matsuda, "Electronic topological transition of 2D boron by the ion exchange reaction", arXiv:2205.05259.
• M. Tsumuraya, D. J. Singh, "Violation of the Rule of Parsimony: Mixed Local Moment and Itinerant Fe Magnetism in Fe₃GeN", arXiv:2205.05506.
• E. J. Baerends, "Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn-Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules", arXiv:2205.04851.
• M. Engel, H. Miranda, L. Chaput, A. Togo, C. Verdi, M. Marsman, G. Kresse, "Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method", arXiv:2205.04265.
• Y. Sun, M. I. Mendelev, F. Zhang, X. Liu, Bo Da, C.-Z. Wang, R. M. Wentzcovitch, K.-M. Ho, "Ab initio melting temperatures of bcc and hcp iron under the Earth's inner core condition", arXiv:2205.02290.
• K. Yazawa, A. Zakutayev, G. L. Brennecka, "A Landau-Devonshire Analysis of Strain Effects on Ferroelectric Al_1-xSc_xN", arXiv:2205.02424.
• Y. Motoyama, K. Yoshimi, T. Kato, S. Todo, "MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations", arXiv:2205.01991.
• J. Musielewicz, X. Wang, T. Tian, Z. Ulissi, "FINETUNA: Fine-tuning Accelerated Molecular Simulations", arXiv:2205.01223.
• M. Kitatani, Y. Nomura, M. Hirayama, R. Arita, "Ab initio Materials Design of Superconductivity in d^9 Nickelates", arXiv:2205.00239.
• Y. Oishi, H. Ogi, S. Hagiwara, M. Otani, K. Kusakabe, "Theoretical analysis on the stability of 1-pyrenebutanoic acid, succinimidyl ester adsorbed on graphene", arXiv:2205.00231.
• N. Komatsu, M. Ohmoto, M. Uemoto, T. Ono, "Density functional theory calculations for investigation of atomic structures of 4H-SiC/SiO₂ interface after NO annealing", arXiv:2204.13870.
• S. Hirata, "Nonvanishing quadrature derivatives in the analytical gradients of density functional energies in crystals and helices", arXiv:2204.13769.
• M. Scheffler, et al., "FAIR data enabling new horizons for materials research", Nature 604, 635 (2022) [arXiv:2204.13240].
• A. Nakata, D. R. Bowler, T. Miyazaki, "Large-scale DFT methods for calculations of materials with complex structures", arXiv:2204.12894.
• S. Chen, S. Zhang, "A structural optimization algorithm with stochastic forces and stresses", arXiv:2204.12074.
• J. Ning, M. Kothakonda, J. W. Furness, A. D. Kaplan, S. Ehlert, J. G. Brandenburg, J. P. Perdew, J. Sun, "Workhorse minimally empirical dispersion-corrected density functional, with tests for dimers and layered materials: r^2SCAN+rVV10", arXiv:2204.11717.
• M. te Vrugt, R. Wittkowski, "Perspective: New directions in dynamical density functional theory", arXiv:2204.11156.
• E. Schroedter, J.-P. Joost, M. Bonitz, "Quantum Fluctuations Approach to the Nonequilibrium GW approximation", arXiv:2204.08250.
• C. Luo, J. Tromp, R. M. Wentzcovitch, "Ab initio calculations of third-order elastic coefficients", arXiv:2204.07608.
• A. Togo, H. Hayashi, T. Tadano, S. Tsutsui, I. Tanaka, "LO-mode phonon of KCl and NaCl at 300 K by inelastic X ray scattering measurements and first principles calculations", arXiv:2204.07687.
• H. Okumura, T. Fukushima, H. Akai, M. Ogura, "First-principles Calculation of Magnetocrystalline Anisotropy of Y(Co,Fe,Ni,Cu)₅ Based on Full-potential KKR Green's Function Method", arXiv:2204.07384.
• T. Suzuki, "Theoretical proposal of a revolutionary water-splitting photocatalyst: The monolayer of boron phosphide", arXiv:2204.06525.
• E. Moerman, F. Hummel, A. Grüneis, A. Irmler, M. Scheffler, "Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions", arXiv:2204.06361.
• A. N. Tatan, J. Haruyama, O. Sugino, "First-principles electronic structure investigation of HgBa₂Ca_n−1Cu_nO_2n+2+x with the SCAN density functional", arXiv:2204.05719.
• H. Sawahata, N. Yamaguchi, S. Minami, F. Ishii, "First-principles calculation of anomalous Hall and Nernst conductivity by local Berry phase", arXiv:2204.05949.
• T. Matsumori, M. Taki, T. Kadowaki, "Application of QUBO solver using black-box optimization to structural design for resonance avoidance", arXiv:2204.0490.
• Y. Motoyama, K. Yoshimi, H. Iwamoto, H. Ichinose, T. Hoshi, "Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures", arXiv:2204.04484.
• B. G. Janesko, "Systematically Improvable Generalization of Self-Interaction Corrected Density Functional Theory", arXiv:2204.05160.
• F. Durhuus, T. Skovhus, T. Olsen, "Plane wave implementation of the magnetic force theorem for magnetic exchange constants: Application to bulk Fe, Co and Ni", arXiv:2204.04169.
• P. Song, Z. Hou, K. Nakano, K. Hongo, R. Maezono, "Potential high-T_c superconductivity in YCeH₂₀ and LaCeH₂₀ under pressure", arXiv:2204.01921.
• M.-P. V. Christiansen, N. Rønne, B. Hammer, "Atomistic Global Optimization X: A Python package for optimization of atomistic structures", arXiv:2204.01451.
• T. Inoue, S. Yamamoto, "Polarized Raman Response of Two-Dimensional Quasiperiodic Antiferromagnets: Configuration-Interaction versus Green's Function Approaches", arXiv:2204.00345.
• M. Ruggenthaler, N. Tancogne-Dejean, A. Laestadius, M. Penz, M. A. Csirik, A. Rubio, "Exchange energies with forces in density-functional theory", arXiv:2203.16980.
• M. Kawamura, Y. Gohda, S. Tsuneyuki, "Improved tetrahedron method for the Brillouin-zone integration applicable to response functions", Phys. Rev. B 89, 094515 (2014) [arXiv:2203.15648].
• I. Timrov, N. Marzari, M. Cococcioni, "HP -- A code for the calculation of Hubbard parameters using density-functional perturbation theory", arXiv:2203.15684.
• J. Lee, R. Asahi, "Doping effect and Li-ion conduction mechanism of ALi₆XO₆ (A = K or Rb, and X = pentavalent): A first-principles study", arXiv:2203.15384.
• N. Yamaguchi, F. Ishii, "First-principles LCPAO Approach to Insulators Under Finite Electric Fields", arXiv:2203.10441.
• A. D. Kaplan, J. P. Perdew, "Improved Laplacian-level meta-GGA for the weakly-nonlocal solid metals", arXiv:2203.09403.
• R. Shinde, S. S. R. K. C. Yamijala, B. M. Wong, "Improved Band Gaps and Structural Properties from Wannier-Fermi-Löwdin Self-Interaction Corrections for Periodic Systems", arXiv:2203.08953.
• Y. Pavlyukh, E. Perfetto, G. Stefanucci, "Interacting electrons and bosons in the doubly screened GW˜ approximation: A time-linear scaling method for first-principles simulations", arXiv:2203.08083.
• V. W. Yu, M. Govoni, "GPU Acceleration of Large-Scale Full-Frequency GW Calculations", arXiv:2203.05623.
• C. Mejuto-Zaera, V. Vlcek, "Self-consistency in GWΓ formalism leading to quasiparticle-quasiparticle couplings", arXiv:2203.05029.
• I. I. Mazin, "Notes on altermagnetism and superconductivity", arXiv:2203.05000.
• S. Fujimori, Y. Takeda, H. Yamagami, J. Pospisil, E. Yamamoto, Y. Haga, "Electronic Structure of ThPd₂Al₃: an impact of the U 5f states in the electronic structure of UPd₂Al₃", arXiv:2203.03790.
• W. Zhou, S. Yuan, "Self-consistent Density Functional Calculations without Diagonalization", arXiv:2203.03465.
• S. Ono, "Two-dimensional ionic crystals: The cases of IA-VII alkali halides and IA-IB CsAu", arXiv:2203.02122.
• J. Liang, X. Feng, D. Hait, M. Head-Gordon, "Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to four", arXiv:2202.13208.
• T. Yu, R. Arita, M. Hirayama, "Relativistic topological molecular crystals", arXiv:2202.13836.
• E. Monino, P.-F. Loos, "Unphysical Discontinuities, Intruder States and Regularization in GW Methods", arXiv:2202.11589.
• J. Jia, N. Iwata, M. Suzuki, T. Yanagitani, "Electromechanical coupling in Yb-substituted III-V nitride alloys", arXiv:2202.10500.
• O. Dernek, D. Skachkov, W. R. L. Lambrecht, M. van Schilfgaarde, "Real space representation of the quasiparticle self-consistent GW self-energy and its application to defect calculations", arXiv:2202.09396.
• A. Baiardi, M. Lesiuk, M. Reiher, "Explicitly correlated electronic structure calculations with transcorrelated matrix product operators", arXiv:2202.08709.
• P.-F. Loos, P. Romaniello, "Static and Dynamic Bethe-Salpeter Equations in the T-Matrix Approximation", arXiv:2202.07936.

〔最初〕

• N. Colonna, R. De Gennaro, E. Linscott, N. Marzari, "Koopmans spectral functionals in periodic-boundary conditions", arXiv:2202.08155.
• A. F. Z. Abidin, I. Hamada, "Interaction of water with nitrogen-doped graphene", arXiv:2202.07970.
• K. Ido, K. Yoshimi, T. Misawa, M. Imada, "Unconventional dual 1D-2D quantum spin liquid revealed by ab initio studies on organic solids family", arXiv:2202.07182.
• M. Tsunasaki, T. Ono, M. Uemoto, "Theoretical investigation of vacancy related defects at 4H-SiC(0001¯)/SiO₂ interface after wet oxidation", arXiv:2202.06067.
• R. Song, T. M. Henderson, G. E. Scuseria, "A Power Series Approximation in Symmetry Projected Coupled Cluster Theory", arXiv:2202.05931.
• X. Qu, P. Xu, H. Jiang, L. He, X. Ren, "DFT+U within the framework of linear combination of numerical atomic orbitals", arXiv:2202.05409.
• K. Burke, "Lieb's most useful contribution to density functional theory?", arXiv:2202.05361.
• S. Di Sabatino, J. Koskelo, J. A. Berger, P. Romaniello, "Introducing screening in one-body density matrix functionals: impact on the Extended Koopmans' Theorem's charged excitations of model systems", arXiv:2202.04946.
• S. A. Sato, "First-principles calculations for transient absorption of laser-excited magnetic materials", arXiv:2202.04226.
• M. Hirayama, Y. Nomura, R. Arita, "Ab initio downfolding based on the GW approximation for infinite-layer nickelates", arXiv:2202.03661.
• C.-N. Yeh, A. Shee, Q. Sun, E. Gull, D. Zgid, "Relativistic Self-Consistent GW: Exact Two-Component Formalism with One-Electron Approximation for Solids", arXiv:2202.02252.
• S. E. Gant, J. B. Haber, M. R. Filip, F. Sagredo, D. Wing, G. Ohad, L. Kronik, J. B. Neaton, "An Optimally-Tuned Starting Point for Single-Shot GW Calculations of Solids", arXiv:2202.00714.
• M.-T. Huebsch, Y. Nomura, S. Sakai, R. Arita, "Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles", arXiv:2202.00277.
• H. Abu-Farsakh, A. Qteish, "Performance of the modified Beck-Johnson potential employing the pseudopotential plane-wave approach for band structure calculations", arXiv:2201.12927.
• R. R. Pela, C. Draxl, "Ehrenfest dynamics implemented in the all-electron package exciting", arXiv:2201.1214.
• Z. Zhang, Z.-M. Yu, G.-B. Liu, Y. Yao, "A phonon irreducible representations calculator", arXiv:2201.11350.
• D. Zavickis, K. Kacars, J. Cīmurs, A. Gulans, "Adaptively compressed exchange in LAPW", arXiv:2201.10914.
• S. Azadi, N. D. Drummond, "Low-density Phase Diagram of the Three-Dimensional Electron Gas", arXiv:2201.08743.
• M. Uemoto, H. Adachi, H. Naganuma, T. Ono, "Density functional study of atomic and electronic structures of graphene on the FePd(001) surface", arXiv:2201.07942.
• S. Roychoudhury, D. Prendergast, "CleaRIXS: A Fast and Accurate First-Principles Method for Simulation and Analysis of Resonant Inelastic X-ray Scattering", arXiv:2201.07541.
• S. Tomita, D. Yao, H. Tsuchiura, K. Nomura, "Ab initio study on the possible magnetic topological semimetallic state in MnMg₂O₄", arXiv:2201.07440.
• A. Mahler, J. Z. Williams, N. Q. Su, W. Yang, "Wannier Functions Dually Localized in Space and Energy", arXiv:2201.07751.
• K. Zawadzki, A. Skelt, I. D'Amico, "Approximating quantum thermodynamic properties using DFT", arXiv:2201.05563.
• F. Aryasetiawan, "Time-dependent exchange-correlation potential in lieu of self-energy", arXiv:2201.02854.
• M. Huang, Z. Zheng, Z. Dai, X. Guo, S. Wang, L. Jiang, J. Wei, S. Chen, "DASP: Defect and Dopant ab-initio Simulation Package", arXiv:2201.02079.
• Y. Zhang, J. Zhang, X. He, J. Wang, P.Ghosez, "Phase Diagram of Infinite-layer Nickelate Compounds from First- and Second-principles Calculations", arXiv:2201.00709.
• A. Bajaj, C. Duan, A. Nandy, M. G. Taylor, H. J. Kulik, "Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition metal chemistry", arXiv:2112.14835.
• O. Rubel, P. Blaha, "Length-gauge optical matrix elements in WIEN2k", arXiv:2112.15195.
• K. P. Hilleke, T. Bi, E. Zurek, "Materials under high pressure: A chemical perspective", arXiv:2112.15193.
• I. Tateishi, M. Hirayama, "Quantum spin Hall effect from multi-scale band inversion in twisted bilayer Bi₂(Te_1−xSe_x)₃", arXiv:2112.13770.
• J. Doumont, F. Tran, P. Blaha, "Implementation of self-consistent MGGA functionals in APW based methods", arXiv:2112.13145.
• T. Yoshioka, H. Tsuchiura, P. Novak, "Effect of Element Doping and Substitution on the Electronic Structure and Macroscopic Magnetic Properties of SmFe₁₂-based Compounds", arXiv:2112.13152.
• K. Yamauchi, H. Momida, T. Oguchi, "First-Principles Study on Cathode Properties of Li₂MTiO₄ and Na₂MTiO₄ (M = V, Cr, Mn, Fe, Co, Ni)", arXiv:2112.12366.
• Z. Zhang, D.-B. Zhang, T. Sun, R. M. Wentzcovitch, "The Phonon Quasiparticle Approach for Anharmonic Properties of Solids", arXiv:2112.11571.
• A. Zabalo, C. E. Dreyer, M. Stengel, "Rotational g factors and Lorentz forces of molecules and solids from density-functional perturbation theory", arXiv:2112.11946.
• C. Luo, K. Umemoto, R. M. Wentzcovitch, "Ab initio investigation of H-bond disordering in δ-AlOOH", arXiv:2112.11369.
• J.-M. Lihm, C.-H. Park, "Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation", Phys. Rev. X 11, 041053 (2021) [arXiv:2112.10778].
• L. Lodeiro, T. Rauch, "DensityTool: A post-processing tool for space- and spin-resolved density of states from VASP", arXiv:2112.11050.
• T. Fukazawa, Y. Harashima, T. Miyake, "First-principles study on the stability of (R, Zr)(Fe, Co, Ti)₁₂ against 2-17 and unary phases (R = Y, Nd, Sm)", arXiv:2112.09297.
• H. Ninomiya, et al., "Posttreatment Effects on the Crystal Structure and Superconductivity of Ca-Free Double-Layered Cuprate Sr₂SrCu₂O_4+yF_2−y", arXiv:2112.08732.
• H. Ba Tran, H. Momida, Y. Matsushita, K. Sato, Y. Makino, K. Shirai, T. Oguchi, "Effect of magnetocrystalline anisotropy on magnetocaloric properties of AlFe₂B₂ compound", arXiv:2112.08154.
• K. Akiba, N. Umeshita, T. C. Kobayashi, "Magnetotransport studies of the Sb square-net compound LaAgSb₂ under high pressure and rotating magnetic fields", arXiv:2112.07095.
• S. Sakai, R. Arita, T. Ohtsuki, "Hyperuniform electron distributions controlled by electron interactions in quasicrystal", arXiv:2112.06470.
• M. Simoncelli, N. Marzari, F. Mauri, "Wigner formulation of thermal transport in solids", arXiv:2112.06897.
• A. Ryabov, P. Zhilyaev, "Application of neural network for exchange-correlation functional interpolation", arXiv:2112.04881.
• Y. Tanaka, S. Tsuneyuki, "Development of the temperature-dependent interatomic potential for molecular dynamics simulation of metal irradiated with an ultrashort pulse laser", arXiv:2112.04247.
• G. Xing, Y. Miura, T. Tadano, "Lattice dynamics and its effects on magnetocrystalline anisotropy energy of pristine and hole-doped YCo₅ from first principles", arXiv:2112.04124.
• J. Janssen, E. Makarov, T. Hickel, A. V. Shapeev, J. Neugebauer, "Automated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification", arXiv:2112.04081.
• C. M. Diaz, T. Baruah, R. R. Zope, "Fermi-Löwdin orbital self-interaction correction using the optimized effective potential method within the Krieger-Li-Iafrate approximation", Phys. Rev. A 103, 042811 (2021) [arXiv:2108.00606].
• C. M. Diaz, P. Suryanarayana, Q. Xu, T. Baruah, J. Pask, R. Zope, "Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals", J. Chem. Phys. 154, 084112 (2021) [arXiv:2108.01186].
• T. Schäfer, N. Daelman, N. Lopez, "Cerium Oxides without U: The Role of Many-Electron Correlation", The Journal of Physical Chemistry Letters 12, 6277 (2021) [arXiv:2112.02850].
• B. Zhu, Z. Lu, C. J. Pickard, D. O. Scanlon, "Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching", arXiv:2112.00435.

〔最初〕

• A. Cepellotti, J. Coulter, A. Johansson, N. S. Fedorova, B. Kozinsky, "Phoebe: a collection of Phonon and Electron Boltzmann Equation solvers", arXiv:2111.14999.
• N. Ito, T. Nomoto, K. Kobayashi, S. Mankovsky, K. Nomura, R. Arita, H. Ebert, T. Koretsune, "Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys", arXiv:2111.15109.
• R. Nagai, R. Akashi, O. Sugino, "Machine-Learning-Based Exchange-Correlation Functional with Physical Asymptotic Constraints", arXiv:2111.15593.
• L. Wei, N. Fu, E. M. D. Siriwardane, W. Yang, S. S. Omee, R. Dong, R. Xin, J. Hu, "TCSP: a Template based crystal structure prediction algorithm and web server for materials discovery", arXiv:2111.14049.
• M. Laurien, O. Rubel, "Importance of the nonlocal exchange potential for effective mass calculations in semiconductors: Benchmarking exchange-correlation potentials with the mstar60 dataset", arXiv:2111.14772.
• G. I. Prayogo, A. Tirelli, K. Utimula, K. Hongo, R. Maezono, K. Nakano, "Application of canonical augmentation to the atomic substitution problem", arXiv:2111.13409.
• Y. Nikaido, T. Ichibha, K. Hongo, F. A. Reboredo, K. C. H. Kumar, P. Mahadevan, R. Maezono, K. Nakano, "Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs", arXiv:2111.12390.
• J.-L. Fattebert, "A robust solver for wavefunction-based Density Functional Theory calculations", arXiv:2111.11947.
• E. Dohner, H. Terletska, K.-M. Tam, J. Moreno, H. F. Fotso, "Nonequilibrium DMFT+CPA for Correlated Disordered Systems", arXiv:2111.11643.
• S. Beck, A. Hampel, O. Parcollet, C. Ederer, A. Georges, "Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier90 and TRIQS", arXiv:2111.10289.
• A. Iyo, et al., "Antiperovskite superconductor LaPd₃P with noncentrosymmetric cubic structure", arXiv:2111.10045.
• K. Koepernik, O. Janson, Y. Sun, J. van den Brink, "Symmetry Conserving Maximally Projected Wannier Functions", arXiv:2111.09652.
• R. D. Gennaro, N. Colonna, E. Linscott, N. Marzari, "Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals", arXiv:2111.09550.
• S. Peng, H. Weng, X. Dai, "RTGW2020: A powerful implementation of DFT + Gutzwiller method", arXiv:2111.09166.
• D. S. Lambert, D. D. O'Regan, "DFT+U+J with linear response parameters predicts non-magnetic oxide band gaps with hybrid-functional accuracy", arXiv:2111.08487.
• K. Ly, D, Ceperley, "Phonons of metallic hydrogen with quantum Monte Carlo", arXiv:2111.07985.
• I. Timrov, N. Vast, R. Gebauer, S. Baroni, "turboEELS -- A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory", Comput. Phys. Commun. 196, 460 (2015) [arXiv:2111.06623].
• H. Ishikawa, T. Yajima, M. Kawamura, H. Mitamura, K. Kindo, "GdV₆Sn₆: a Multi-carrier Metal with Non-magnetic 3d-electron Kagome Bands and 4f-electron Magnetism", J. Phys. Soc. Jpn. 90, 124704 (2021) [arXiv:2111.03806].
• A. Kudlis, I. Iorsh, I. V. Tokatly, "Dissipation and spontaneous emission in quantum electrodynamical density functional theory based on optimized effective potential: A proof of concept study", arXiv:2111.04523.
• I. V. Solovyev, S. A. Nikolaev, A. V. Ushakov, V. Yu. Irkhin, A. Tanaka, S. V. Streltsov, "Microscopic origins and stability of the ferromagnetism in Co₃Sn₂S₂", arXiv:2111.02577.
• H. B. Tran, H. Momida, Y. Matsushita, K. Shirai, T. Oguchi, "Anisotropic magnetocaloric effect of CrI₃: A theoretical study", arXiv:2111.02063.
• E. Cances, G. Dusson, G. Kemlin, A. Levitt, "Practical error bounds for properties in plane-wave electronic structure calculations", arXiv:2111.01470.
• S. Kanno, T. Tada, T. Utsumi, K. Nakamura, H. Hosono, "Electronic correlation strength of inorganic electrides from first principles", arXiv:2111.00849.
• T. J. Sjöstrand, F. Aryasetiawan, "Magnon-phonon coupling from a crossing symmetric screened interaction", arXiv:2111.00908.
• M. Schmidt, "Power functional theory for many-body dynamics", arXiv:2111.00432.
• A. Hashmi, S. Yamada, A. Yamada, K. Yabana, T. Otobe, "Nonlinear dynamics of electromagnetic field and valley polarization in WSe₂ monolayer", arXiv:2111.00690.
• C. Vona, D. Nabok, C. Draxl, "Electronic structure of (organic-)inorganic metal halide perovskites: the dilemma of choosing the right functional", arXiv:2111.00503.
• S. Ono, D. Kobayashi, "Stability of B2 compounds: Role of the M point phonons", arXiv:2111.00183.
• R. Koshoji, T. Ozaki, "Diverse densest ternary sphere packings", arXiv:2110.15505.
• T. Tokunaga, M. Arai, K. Kobayashi, W. Hayami, S. Suehara, T. Shiga, K. Park, M. Francoeur, "First-principles calculations of phonon transport across a vacuum gap", arXiv:2110.14050.
• K. Tada, T. Masese, G. M. Kanyolo, "First-Principles Study on the Structural Stability of Honeycomb Layered Nickel Tellurates", arXiv:2110.12926.
• M. Ochi, K. Kuroki, "First-principles study on defect formation energies in LaOPnS₂ (Pn= Sb, Bi)", arXiv:2110.12593.
• G.-X. Zhi, C. Xu, S.-Q. Wu, F. Ning, C. Cao, "WannSymm: A symmetry analysis code for Wannier orbitals", Computer Physics Communications, 271 (2022) 108196 [arXiv:2110.11764].
• A. Liardi, F. Marino, G. Colo, X. Roca-Maza, E. Vigezzi, "The complete inverse Kohn-Sham problem: from the density to the energy", arXiv:2110.11193.
• H. N. Nam, K. Suzuki, T. Q. Nguyen, A. Masago, H. Shinya, T. Fukushima, K. Sato, "Low-temperature acanthite-like phase of Cu₂S: A first-principles study on electronic and transport properties", arXiv:2110.09117.
• T. Hanada, Y. Motoyama, K. Yoshimi, T. Hoshi, "sim-trhepd-rheed -- Open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED)", arXiv:2110.09477.
• Z. Moldabekov, T. Dornheim, J. Vorberger, A. Cangi, "Benchmarking Exchange-Correlation Functionals in the Spin-Polarized Inhomogeneous Electron Gas under Warm Dense Conditions", arXiv:2110.06708.
• A. Droghetti, M. M. Radonjic, A. Halder, I. Rungger, L. Chioncel, "The DFT+Σ₂ method for electron correlation effects at transition metal surfaces", arXiv:2110.05883.
• A. Förster, L. Visscher, "Exploring the Statically Screened G3W2 Correction to the GW Self-Energy: Charged Excitations and Total Energies of Finite Systems", arXiv:2110.04105.
• H. Mizuseki, R. Sahara, K. Hongo, "Order-Disorder Competitive Cooperation in Equiatomic 3d-Transition-Metal Quaternary Alloys: Phase Stability and Electronic Structure", arXiv:2110.02587.
• K. Ishihara, et al., "Tuning the Parity Mixing of Singlet-Septet Pairing in a Half-Heusler Superconductor", arXiv:2110.01819.
• C. M. Horowitz, C. R. Proetto, J. M. Pitarke, "Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited", arXiv:2110.00902.
• J. Xu, H. Takenaka, A. Habib, R. Sundararaman, Y. Ping, "Giant Spin Lifetime Anisotropy and Spin-Valley Locking in Silicene and Germanene from First-Principles Density-Matrix Dynamics", arXiv:2110.01128.
• S. Lucarini, L. Cobian, A. Voitus, J. Segurado, "Adaptation and validation of FFT methods for homogenization of lattice based materials", arXiv:2110.00733.
• J. Zhang, "Band representation, band connectivity and atomic limit", arXiv:2109.15219.
• K. Oka, T. Ichibha, D. Kato, M. Iwasaki, N. Noma, K. Hongo, R. Maezono, F. A. Reboredo, "O/F anion order in Pb₂Ti₄O₉F₂ stabilized by the 6s2 lone pair electrons of Pb2+", arXiv:2109.14098.
• X. Shao, J. Lv, P. Liu, S. Shao, P. Gao, H. Liu, Y. Wang, Y. Ma, "A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction", arXiv:2109.13395.
• I. Loncaric, M. Alducin, J. I. Juaristi, "O₂ on Ag(110): A puzzle for exchange-correlation functionals", arXiv:2109.11833.
• Q. Zhang, C. Gu, J. Zhuang, R. M. Wentzcovitch, "express: extensible, high-level workflows for swifter ab initio materials modeling", arXiv:2109.11724.
• K. Nishiguchi, M. Ochi, C.-H. Lee, K. Kuroki, "Possibility of n-type doping in CaAl₂Si₂-type Zintl phase compound CaZn₂X₂ (X = As, P)", arXiv:2109.11146.
• K. Yoshimi, T. Tsumurya, T. Misawa, "Ab initio derivation and exact-diagonalization analysis of low-energy effective Hamiltonians for β′-X[Pd(dmit)₂]₂", arXiv:2109.10542.
• R. Masuki, T. Nomoto, R. Arita, T. Tadano, "Anharmonic Grüneisen theory based on self-consistent phonon theory: Impact of phonon-phonon interaction neglected in the quasiharmonic theory", arXiv:2109.10046.
• K. Ido, Y. Motoyama, K. Yoshimi, T. Misawa, "Data analysis on ab initio effective Hamiltonians of iron-based superconductors", arXiv:2109.09121.
• N. H. Protik, C. Li, M. Pruneda, D. Broido, P. Ordejon, "Elphbolt: An ab initio solver for the coupled electron-phonon Boltzmann transport equations", arXiv:2109.08547.
• T. Mitobe, et al., "Superconductivity in In-doped AgSnBiTe3 with possible band inversion", arXiv:2109.07167.
• P. Song, Z. Hou, P. B. de Castro, K. Nakano, K. Hongo, Y. Takano, R. Maezono, "High-pressure Mg-Sc-H phase diagram and its superconductivity from first-principles calculations", arXiv:2109.07051.
• C. L. Cortes, S. K. Gray, "Quantum Krylov subspace algorithms for ground and excited state energy estimation", arXiv:2109.06868.
• M. Ochi, "Fully self-consistent optimization of the Jastrow-Slater-type wave function using a similarity-transformed Hamiltonian", arXiv:2109.05803.

〔最初〕

• Y, Fan, J. Liu, Z. Li, J. Yang, "A Quantum Algorithm to Calculate Band Structure at the EOM Level of Theory", arXiv:2109.01318 [J. Phys. Chem. Lett. 2021, 12, XXX, 8833–8840].
• V. Janis, "Dynamical Mean-Field Theory of Disordered Electrons: Coherent Potential Approximation and Beyond", arXiv:2109.04723.
• F. Cernatic, B. Senjean, V. Robert, E. Fromager, "Ensemble Density Functional Theory of Neutral and Charged Excitations", arXiv:2109.04943.
• Y. Cho, S. J. Bintrim, T. C. Berkelbach, "A simplified GW/BSE approach for charged and neutral excitation energies of large molecules and nanomaterials", arXiv:2109.04421.
• J. J. Jorgensen, G. L. W. Hart, "Effectiveness of smearing and tetrahedron methods: best practices in DFT codes", Modelling and Simulation in Materials Science and Engineering, 29(6), 065014 (2021) [arXiv:2109.01196].
• F. Imoto, M. Imada, A. Oshiyama, "Order-N orbital-free density-functional calculations with machine learning of functional derivatives for semiconductors and metals", Phys. Rev. Research 3, 033198 (2021) [arXiv:2109.01501].
• D. A. Leon, C. Cardoso, T. Chiarotti, D. Varsano, E. Molinari, A. Ferretti, "Frequency dependence in GW made simple using a multi-pole approximation", arXiv:2109.01532.
• A. L. Kutepo, "Full versus quasi-particle self consistency in vertex corrected GW approaches", arXiv:2109.01021.
• L. Talirz, L. M. Ghiringhelli, B. Smit, "Trends in atomistic simulation software usage", arXiv:2108.12350.
• T. Kubota, et al., "Magnetoelastic anisotropy in Heusler-type Mn_2−δCoGa_1+δ films", arXiv:2108.11547.
• S. Li, et al., "Mixed-Salt Enhanced Chemical Vapor Deposition of Two-Dimensional Transition Metal Dichalcogenides", arXiv:2108.11599.
• M. Bensberg, P. L. Türtscher, J. P. Unsleber, M. Reiher, J. Neugebauer, "Solvation Free Energies in Subsystem Density Functional Theory", arXiv:2108.11228.
• S. Ono, "Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag, and Au)", arXiv:2108.11060.
• I. M. Alliati, M. Grüning, D. Sangall, "Double k-Grid Method for Solving the Bethe-Salpeter Equation via Lanczos Approaches", arXiv:2108.11174.
• C. Yue, Y. Nomura, P. Werner, "Doping asymmetry and layer-selective metal-insulator transition in trilayer K_3+xC₆₀", arXiv:2108.11366.
• T. Yokota, T. Naito, "Construction of energy density functional for arbitrary spin polarization using functional renormalization group", arXiv:2108.10787.
• T. Roy, M. Tsujikawa, M. Shirai, "IrCrMnZ (Z=Al, Ga, Si, Ge) Heusler alloys as electrode materials for MgO-based magnetic tunneling junctions: A first-principles study", arXiv:2108.08501.
• K. Ishii, J. Haruyama, O. Sugino, "Optical representation of thermal nuclear fluctuation effect on bandgap renormalization", arXiv:2108.07384.
• T. Fukazawa, H. Akai, Y. Harashima, T. Miyake, "First-principles investigation of Nd(Fe,M)₁₂ (M = K--Br) and Nd(Fe,Cr,Co,Ni,Ge,As)₁₂: Possible enhancers of Curie temperature for NdFe₁₂ magnetic compounds", arXiv:2108.07452.
• D. T. Waide, D. G. Green, G. F. Gribakin, "B-Spline basis Hartree-Fock method for arbitrary central potentials: atoms, clusters and electron gas", arXiv:2108.05850.
• S. Ichinokura, et al., "Van Hove Singularity and Lifshitz Transition in Thickness-Controlled Li-Intercalated Graphene", arXiv:2108.05692.
• J. Mao, H. Tang, W. Duan, Z. Liu, "Testing density functional theory in a quantum Ising chain", arXiv:2108.03927.
• Y. Fujita, Y. Miura, T. Sasaki, T. Nakatani, K. Hono, Y. Sakuraba, "Spin-scattering asymmetry at half-metallic ferromagnet/ferromagnet interface", arXiv:2108.02045.
• K. Masuda, T. Tadano, Y. Miura, "Crucial Role of Interfacial sd Exchange Interaction on the Temperature Dependence of Tunnel Magnetoresistance", arXiv:2108.01226.
• A. Hariki, K.-H. Ahn, J. Kunes, "Valence skipping, internal doping and site-selective Mott transition in PbCoO₃ under pressure", arXiv:2108.01352.
• H. Mori, M. Ochi, K. Kuroki, "First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering", arXiv:2108.00474.
• N. D. Woods, M. T. Entwistle, R. W. Godby, "Accurate Total Energies from the Adiabatic-Connection Fluctuation-Dissipation Theorem", arXiv:2107.14434.
• F. T. Cerasoli, et al., "Advanced modeling of materials with PAOFLOW 2.0: New features and software design", arXiv:2107.13026.
• Y. Nomura, R. Arita, "Superconductivity in infinite-layer nickelates", arXiv:2107.12923 .
• J. Ning, J. W. Furness, J. Sun, "Reliable lattice dynamics from an efficient density functional", arXiv:2107.11850.
• K. Shinohara, A. Seko, T. Horiyama, I. Tanaka, "Finding well-optimized special quasirandom structures with decision diagram", arXiv:2107.07683.
• T. Yamada, T. Tohyama, "Multipolar nematic state of nonmagnetic FeSe based on the DFT+U method", arXiv:2107.07244.
• P. Song, Z. Hou, P. B. de Castro, K. Nakano, K. Hongo, Y. Takano, R. Maezono, "The systematic study on the stability and superconductivity of Y-Mg-H compounds under high pressure", arXiv:2107.05498.
• N. Ota, A. Li, L. Nemes, M. Otsuka, "Magnetism of Fullerene C60 Compared with Graphene Molecule by DFT Calculation, Laboratory Experiment and Astronomical Observation", arXiv:2107.04725.
• S. Semboshi, R.Y. Umetsu, Y. Kawahito, H. Akai, "New type of half-metallic fully compensated ferrimagnet", arXiv:2107.00258.
• K. Tang, Y.-C. Lau, K. Nawa, Z. Wen, Q. Xiang, H. Sukegawa, T. Seki, Y. Miura, K. Takanashi, S. Mitani, "Spin Hall effect in a spin-1 chiral semimetal", arXiv:2106.15107.
• J. Segurado, R. A. Lebensohn, "An FFT-based approach for Bloch wave analysis: application to polycrystals", arXiv:2106.12487.
• S. Acharya, D. Pashov, A. N. Rudenko, M. Rösner, M. van Schilfgaarde, M. I. Katsnelson, "First principles vs second principles: Role of charge self-consistency in strongly correlated systems", barXiv:2106.12090.
• H. Yang, M. Govoni, A. Kundu, G. Galli, "Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems", arXiv:2106.10373.
• N. Mohanta, J. M. Ok, J. Zhang, H. Miao, E. Dagotto, H. N. Lee, S. Okamoto, "Semi-Dirac and Weyl Fermions in Transition Metal Oxides", arXiv:2106.07793.
• Y. Miura, K. Masuda, "First-principles calculations on the spin anomalous Hall effect of ferromagnetic alloys", arXiv:2106.07993.
• W. Yang, S.-H. Jhi, S.-H. Lee, Y.-W. Son, "Ab initio study of lattice dynamics of group IV semiconductors using pseudohybrid functionals for extended Hubbard interactions", arXiv:2106.07201.
• V. W. Yu, J. Moussa, V. Blum, "Accurate Frozen Core Approximation for All-Electron Density-Functional Theory", The Journal of Chemical Physics 154 (2021) 224107 [arXiv:2106.06412].
• A. Iyo, et al., "Superconductivity of centrosymmetric and non-centrosymmetric phases in antiperovskite (Ca,Sr)Pd₃P", Journal of Alloys and Compounds, 882, 160733 (2021) [arXiv:2106.06109].
• B. Cunningham, M. Gruening, D. Pashov, M. van Schilfgaarde, "QSGW: Quasiparticle Self consistent GW with ladder diagrams in W", arXiv:2106.05759.
• R. Akashi, "Revisiting the homogeneous electron gas in pursuit of the properly normed ab initio Eliashberg theory", arXiv:2106.05751.
• X. Andrade, C. D. Pemmaraju, A. Kartsev, J. Xiao, A. Lindenberg, S. Rajpurohit, L. Z. Tan, T. Ogitsu, A. A. Correa, "INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory", arXiv:2106.03872.
• A. L. Kutepov, "Spatial non-locality of electronic correlations beyond GW approximation", arXiv:2106.03800.
• G. Romano, "OpenBTE: a Solver for ab-initio Phonon Transport in Multidimensional Structures", arXiv:2106.02764.
• Y. Wicaksono, H. Harfah, G. K. Sunnardianto, M. A. Majidi, K. Kusakabe, "Ultimate In-plane Magnetoresistance Ratio of Graphene by Controlling the Gapped Dirac Cone through Pseudospin", arXiv:2106.03068.
• P. Nieves, S. Arapan, S. H. Zhang, A. P. Kądzielawa, R. F. Zhang, D. Legut, "MAELAS 2.0: A new version of a computer program for the calculation of magneto-elastic properties", arXiv:2106.03624.
• Z. Sun, Z. Fan, H. Li, D. Li, B. Rostenstein, "Modified GW Method in Electronic Systems", arXiv:2105.14775.
• H. Watanabe, T. Shirakawa, K. Seki, H. Sakakibara, T. Kotani, H. Ikeda, S. Yunoki, "Unified description of cuprate superconductors using four-band d-p model", arXiv:2105.11664.
• N. K. Nepal, A. D. Kaplan, J. M. Pitarke, A. Ruzsinszky, "Progress towards understanding ultranonlocality: Wavevector and frequency dependence of exchange-correlation model kernels", arXiv:2105.11451.
• F. Paleari, A. Marini, "Overscreening-free electron-phonon interaction in realistic materials", arXiv:2105.09823.
• F. Paleari, A. Marini, "Electron--phonon interaction without overscreening: a strategy for first--principles modelling", arXiv:2105.09828.
• Y. Wang, P. Rinke, X. Ren, "Assessing the G₀W₀Γ(1)0 approach: Beyond G0W0 with Hedin's full second-order self-energy contribution", arXiv:2105.07386.
• L. Zhang, A. Kozhevnikov, T. Schulthess, S. B. Trickey, H.-P. Cheng, "All Electron Full Potential APW+lo calculation using Exciting-Plus and SIRIUS library", arXiv:2105.07363.
• M. Hitomi, T. Kawakami, M. Koshino, "Multi-orbital edge and corner states in black phosphorene", arXiv:2105.05402.
• S. Yoshida, H. Akamatsu, K. Hayashi, "Electronic Origin of Non-Zone-Center Phonon Condensations: Octahedral Rotations as A Case Study", arXiv:2105.05576.
• S. Ono, "Metastability relationship between two- and three-dimensional crystal structures: A case study of the Cu-based compounds", arXiv:2105.05499.
• N. Sheng, C. Vorwerk, M. Govoni, G. Galli, "Quantum Simulations of Material Properties on Quantum Computers", arXiv:2105.04736.
• S. P. Huber, et al., "Common workflows for computing material properties using different quantum engines", arXiv:2105.05063.
• H. Okumura, K. Sato, T. Kotani, "Non-linear extension of the dynamical linear response of spins; extended Heisenberg model", arXiv:2105.03035.

〔最初〕

• V. Shukla, Y. Jiao, C. Frostenson, P. Hyldgaard, "vdW-DF-ahcx: a range-separated van der Waals density functional hybrid", arXiv:2105.02696.
• K. Higashi, M. Winder, J. Kunes, A. Hariki, "Core-level x-ray spectroscopy of infinite-layer nickelate: LDA+DMFT study", arXiv:2105.01248.
• A. Guandalini, A. Ruini, E. Räsänen, C. A. Rozzi, S. Pittalis, "Density-functional approach to the band gaps of finite and periodic two-dimensional systems", arXiv:2105.01383.
• J. Zhang, K. Ishizuka, M. Tomitori, T. Arai, K. Hongo, R. Maezono, E. Tosatti, Y. Oshima, "Peculiar atomic bond nature in platinum monatomic chains", arXiv:2104.14846.
• I. Solovyev, R. Ono, S. Nikolaev, "Magnetically induced polarization in centrosymmetric bonds", arXiv:2104.13711.
• V. T. N. Huyen, Y. Yanagi, M. Suzuki, "Spin and anomalous Hall effects emerging from topological degeneracy in Dirac fermion system CuMnAs", arXiv:2104.13704.
• S. Fujiyama, H. Maebashi, N. Tajima, T. Tsumuraya, H-B. Cui, M. Ogata, R. Kato, "Large Diamagnetism and Electromagnetic Duality in Two-dimensional Dirac Electron System", arXiv:2104.13547.
• Y. Ohtsuka, et al., "Emergence of spin-orbit coupled ferromagnetic surface state derived from Zak phase in a nonmagnetic insulator FeSi", arXiv:2104.12438.
• S. Jana, S. K. Behera, S. Smiga, L. A. Constantin, P. Samal, "Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids", arXiv:2104.10991.
• K. Das, B. Samanta, P. Goyal, S.-C. Lee, S. Bhattacharjee, N. Ganguly, "CrysXPP:An Explainable Property Predictor for Crystalline Material", arXiv:2104.10869.
• P. Pokhilko, S. Iskakov, C.-N. Yeh, D. Zgid, "Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green's function methods: theory and application to GW and GF2", arXiv:2104.10308.
• W. Yang, E. M. D. Siriwardane, R. Dong, Y. Li, J. Hu, "Crystal structure prediction of materials with high symmetry using differential evolution", arXiv:2104.09764.
• H. Harfah, Y. Wicaksono, G. K. Sunnardianto, M. A. Majidi, K. Kusakabe, "High magnetoresistance of hexagonal boron nitride-graphene heterostructure-based MTJ through excited-electron transmission", arXiv:2104.08939.
• K. Ueno, K. Ichikawa, K. Sato, D. Sugita, S. Yotsuhashi, I. Takeuchi, "Robust and efficient calculation of activation energy by automated path search and density functional theory", Phys. Rev. Materials 5, 033801 (2021)[arXiv:2104.08000].
• V. U. Nazarov, "Ionization potential of extended systems: Validity of Koopmans' theorem in the Hartree-Fock theory and invalidity of the IP-theorem in density functional theory", arXiv:2104.07882.
• J. M. Kahk, J. Lischner,"Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations", arXiv:2104.06356.
• J. J. Jorgensen, J. E. Christensen, T. J. Jarvis, G. L. W. Hart, "A simple, general algorithm for calculating the irreducible Brillouin zone", arXiv:2104.05856.. Marcolongo, R. Bertossa, D.Tisi, S. Baroni, "QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles", arXiv:2104.06383.
• M. J. P. Hodgson, "Exact expressions for the height of the interatomic step in the exchange-correlation potential from the derivative discontinuity of the energy", arXiv:2104.04588.
• L. Marks, "Predictive Mixing for Density Functional Theory (and other Fixed-Point Problems)", arXiv:2104.04384.
• B. Neupane, H. Tang, N. K. Nepal, S. Adhikari, A. Ruzsinszky, "Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations", arXiv:2104.04053.
• T. Wang, M. Hirayama, T. Nomoto, T. Koretsune, R. Arita, J. A. Flores-Livas, "Absence of conventional room temperature superconductivity at high pressure in carbon doped H₃S", arXiv:2104.03710.
• Y. Ishii, A. Yamamoto, N. Sato, Y. Nambu, S. Ohira-Kawamura, N. Murai, T. Mori, S. Mori, "Glasslike phonon excitation caused by ferroelectric structural instability", arXiv:2104.01969.
• J. M. Vicent-Luna, S. Apergi, S. Tao, "Efficient Computation of Metal Halide Perovskites Properties using the Extended Density Functional Tight Binding: GFN1-xTB Method", arXiv:2104.01738.
• M. Ohno, et al., "Quantum transport observed in films of magnetic topological semimetal EuSb₂", arXiv:2104.01814.
• K. Mizuta, M. Fujii, S. Fujii, K. Ichikawa, Y. Imamura, Y. Okuno, Y. O. Nakagawa, "Deep variational quantum eigensolver for excited states and its application to quantum chemistry calculation of periodic materials", arXiv:2104.00855.
• C.-C. Lee, J.-Y. Chiu, Y. Yamada-Takamura, T. Ozaki, "The hidden competing phase revealed by first-principles calculations of phonon instability in the nearly optimally doped cuprate La_1.875Sr_0.125CuO₄", arXiv:2104.00869.
• J. Hong, M. Koshino, R. Senga, T. Pichler, H. Xu, K. Suenaga, "Deciphering the Intense Post-Gap Absorptions of Monolayer Transition Metal Dichalcogenides", arXiv:2104.00291.
• H. Kurokawa, S. Nakamura, J. Zhao, N. Shikama, Y. Sakishita, Y. Sun, F. Nabeshima, Y. Imai, H. Kitano, A. Maeda, "Relationships between Superconductivity and Nematicity in FeSe_1−xTe_x (x=0−0.5) Films Studied by Complex Conductivity Measurements", arXiv:2103.17031.
• X. Shao, W. Mi, M. Pavanello, "GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals", arXiv:2103.15922.
• Y. Pavlyukh, E. Perfetto, G. Stefanucci, "Photoinduced dynamics of organic molecules using nonequilibrium Green's functions with second-Born, GW, T-matrix and three-particle ladder correlations", arXiv:2103.11932.
• R. B. Jadrich, C. Ticknor, J. A. Leiding, "First principles reactive simulation for equation of state prediction", arXiv:2103.09849.
• D. Dirnberger, G. Kresse, C. Franchini, M. Reticcioli, "Electronic state unfolding for plane waves: energy bands, Fermi surfaces and spectral functions", arXiv:2103.09540.
• M. Charlebois, J.-B. Moree, K. Nakamura, Y. Nomura, T. Tadano, Y. Yoshimoto, Y. Yamaji, T. Hasegawa, K. Matsuhira, M. Imada, "Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca₅Ir₃O₁₂", arXiv:2103.09539.
• K. Nogaki, A. Daido, J. Ishizuka, Y. Yanase, "Topological crystalline superconductivity in locally noncentrosymmetric CeRh₂As₂", arXiv:2103.08088.
• K. A. M. H. Siddiquee, R. Munir, C. Dissanayake, X. Hu, S. Yadav, Y. Takano, E. S. Choi, D. Le, T. S. Rahman, Y. Nakajima, "Fermi surfaces of the topological semimetal CaSn3 probed through de Haas van Alphen oscillations", arXiv:2103.08039.
• W. Mi, X. Shao, A. Genova, D. Ceresoli, M. Pavanello, "eQE 2.0: Subsystem DFT Beyond GGA Functionals", arXiv:2103.07556.
• S. Yoshizawa, T. Kobayashi, Y. Nakata, K. Yaji, K. Yokota, F. Komori, S. Shin, K. Sakamoto, T, Uchihashi, "Atomic-layer Rashba-type superconductor protected by dynamic spin-momentum locking", Nat Commun 12, 1462 (2021)[arXiv:2103.07143].
• P. Song, Z. Hou, P. B. de Castro, K. Nakano, K. Hongo, Y. Takano, R. Maezono, "Novel superconducting clathrate structures in LaYH₁₂", arXiv:2103.06690.
• A. Bajaj, H. J. Kulik, "Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error", arXiv:2103.06781.
• J. Bouaziz, H. Ishida, S. Lounis, S. Blügel, "Transverse Transport in Two-Dimensional Relativistic Systems with Non-Trivial Spin Textures", arXiv:2103.06632.
• M. Kondo, et al., "Tunable spin-valley coupling in layered polar Dirac metal BaMnBi₂", arXiv:2103.06765.
• S. Akter, Y. Yamamoto, R. R. Zope, T. Baruah, "Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations", arXiv:2103.05063.
• R. Akashi, R. Arita, C. Zhang, K. Tanaka, J. S. Tse, "Chemical physics of superconductivity in layered yttrium carbide halides from first principles", arXiv:2103.05312.
• L. Monacelli, R. Bianco, M. Cherubini, M. Calandra, I. Errea, F. Mauri, "The Stochastic Self-Consistent Harmonic Approximation: Calculating Vibrational Properties of Materials with Full Quantum and Anharmonic Effects", arXiv:2103.03973.
• T. Habe, K. Nakamura, "Optical properties of monolayer, multilayer, and bulk BiI₃ studied using time-dependent density functional theory", Phys. Rev. B 103, 115409 (2021)[arXiv:2103.04006].
• Y. Yahagi, J. Zelezny, D. Miura, A. Sakuma, "Thoeretical Study of Extrinsic Spin-current Generation in Ferromagnets Induced by Anisotropic Spin-flip Scattering", arXiv:2103.04288.
• M. Y. Toriyama, A. M. Ganose, M. Dylla, S. Anand, J. Park, M. K. Brod, J. Munro, K. A. Persson, A. Jain, G. J. Snyder, "Comparison of the Tetrahedron Method to Smearing Methods for the Electronic Density of States", arXiv:2103.03469.
• J. Toulouse, "Review of approximations for the exchange-correlation energy in density-functional theory", arXiv:2103.02645.
• K. Liao, T. Schraivogel, H. Luo, D. Kats, A. Alavi, "Towards efficient and accurate ab initio solutions to periodic systems via transcorrelation and coupled cluster theory", arXiv:2103.03176.
• C. W. Andersen, et al., "OPTIMADE: an API for exchanging materials data", arXiv:2103.02068.
• E. I. Harris-Lee, A. D. N. James, S. B. Dugdale, "An investigation of the sensitivity of the Fermi surface to the treatment of exchange and correlation", arXiv:2103.02532.
• M. Ohnishi, T. Tadano, S. Tsuneyuki, J. Shiomi, "Strong Phonon Anharmonicity of Clathrate Compound at High Temperature", arXiv:2103.00413.
• T. Tadano, W. A. Saidi, "First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite", arXiv:2103.00745.
• V. Kapil, E. A. Engel, "A complete description of thermodynamic stabilities of molecular crystals", arXiv:2102.13598.
• S. Yamada, K. Yabana, "Determining the optimum thickness for high harmonic generation from nanoscale thin films: an ab initio computational study", arXiv:2102.13383.

〔最初〕

• E. G. C. P. van Loon, J. Berges, T. O. Wehling, "Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules", arXiv:2102.10072.
• T. Kitamura, J. Ishizuka, A. Daido, Y. Yanase, "Thermodynamic electric quadrupole moments of nematic phases from first-principles calculation", arXiv:2102.09783.
• T. Yamada, D. Hirai, H. Yamane, Z. Hiroi, "Superconductivity in the Topological Nodal-line Semimetal NaAlSi", arXiv:2102.09782.
• E. Plekhanov, N. Bonini, C. Weber, "Calculating DMFT forces in ab-initio ultrasoft pseudopotential formalism", arXiv:2102.04756.
• T. Phuong T. Nguyen, K. Yamauchi, T. Oguchi, D. Amoroso, S. Picozzi, "Magnetic properties of bilayer VI3: Role of trigonal crystal field and electric-field tuning", arXiv:2102.04173.
• M. N. Gjerding, et al., "Recent Progress of the Computational 2D Materials Database (C2DB)", arXiv:2102.03029.
• R. R. Pela, C. Draxl, "All-electron full-potential implementation of real-time TDDFT in exciting", arXiv:2102.02630.
• G. Xing, T. Ishikawa, Y. Miura, T. Miyake, T. Tadano, "Lattice dynamics effects on finite-temperature stability of R_1−xFe_x (R = Y, Ce, Nd, Sm, and Dy) alloys from first principles", arXiv:2102.02590.
• T. Ishikawa, T. Fukazawa, G. Xing, T. Tadano, T. Miyake, "Evolutionary search for cobalt-rich compounds in the yttrium-cobalt-boron system", arXiv:2102.02097.
• T. D. Kim, M. Richer, G. Sanchez-Diaz, F. Heidar-Zadeh, T. Verstraelen, R. A. Miranda-Quintana, P. W. Ayers, "Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry", arXiv:2102.01224.
• J. Jia, T. Yanagitani, "Origin of enhanced electromechanical coupling in YbAlN alloy nitrides", arXiv:2102.01581.
• T. D. Kim, R. A. Miranda-Quintana, M. Richer, P. W. Ayers, "Flexible ansatz for N-body Configuration Interaction", arXiv:2102.01171.
• S. Ono, J. Yuhara, J. Onoe, "Simple prediction of immiscible metal alloying based on metastability analysis", arXiv:2101.12343.
• C. Luo, X. Deng, W. Wang, G. Shukla, Z. Wu, R. M. Wentzcovitch, "cij: A Python code for quasiharmonic thermoelasticity", arXiv:2101.12596.
• N. D. Woods, M. T. Entwistle, R. W. Godby, "Insights From Exact Exchange-Correlation Kernels", arXiv:2101.12207.
• J. Lee, F. D. Malone, M. A. Morales, D. R. Reichman, "Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach", arXiv:2101.11788.
• I. Duchemin, X. Blase, "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", arXiv:2101.11966.
• S. Riemelmoser, M. Kaltak, G. Kresse, "Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation", arXiv:2101.10009.
• I. A. Kruglov, A. V. Yanilkin, Y. Propad, A. R. Oganov, "Crystal structure prediction at finite temperatures", arXiv:2101.10153.
• E. Giner, "A new form of transcorrelated Hamiltonian inspired by range-separated DFT", arXiv:2101.09944.
• E. Monino, P.-F. Loos, "Spin-Conserved and Spin-Flip Optical Excitations From the Bethe-Salpeter Equation Formalism", arXiv:2101.08680.
• M. Hellgren, L. Baguet, "Random phase approximation with exchange for an accurate description of crystalline polymorphism", arXiv:2101.07052.
• M. Chen, R. Baer, D. Neuhauser, E. Rabani, "Stochastic Density Functional Theory: Real- and Energy-Space Fragmentation for Noise Reduction", arXiv:2101.05906.
• S. Mandal, K. Haule, K. M. Rabe, D. Vanderbilt, "Electronic correlation in nearly free electron metals with beyond-DFT methods", arXiv:2101.03262.
• P. Bhattarai, B. Santra, K. Wagle, Y. Yamamoto, R. R. Zope, A. Ruzsinszky, K.r Alan Jackson, J. P. Perdew, "Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction", arXiv:2101.02743.
• S. Mandal, V. Thakkur, N. N. Nair, "Achieving an Order of Magnitude Speed-up in Hybrid Functional and Plane Wave based Ab Initio Molecular Dynamics: Applications to Proton Transfer Reactions in Enzymes and in Solution", arXiv:2101.03155.
• D. Y. Qiu, F. H. da Jornada, S. G. Louie, "Solving the Bethe-Salpeter Equation on a Subspace: Approximations and Consequences for Low-dimensional Materials", arXiv:2101.02606.
• L. Garrigue, "Building Kohn-Sham potentials for ground and excited states", arXiv:2101.01127.
• K. P. Hilleke, E. Zurek, T. Ogitsu, S. Zhang, "Structural Motifs and Bonding in Two Families of Boron Structures Predicted at Megabar Pressures", arXiv:2101.00309.
• S. Ono, D. Kobayashi, "Lattice stability of ordered Au-Cu alloys in the warm dense matter regime", arXiv:2012.14537.
• S. Teranishi, K. Nishiguchi, K. Kusakabe, "Material Optimization of Potential High-Tc Superconducting Single-layer Cuprates", arXiv:2012.13472.
• J. Cayssol, J.-N. Fuchs, "Topological and geometrical aspects of band theory", arXiv:2012.11941.
• A. L. Kutepov, "Atomic forces from Dirac-Kohn-Sham equations: Implementation in flexible (APW+lo/LAPW)+LO basis set", arXiv:2012.11671.
• S. Hagiwara, C. Hu, S. Nishihara, M. Otani, "Bias-dependent diffusion of H2O molecules on an Al(111) surface", arXiv:2012.10090.
• M. Liu, et al., "Photoluminescence from Single-Walled MoS2 Nanotubes Coaxially Grown on Boron Nitride Nanotubes", arXiv:2012.10093.
• G.-B. Liu, M. Chu, Z. Zhang, Z.-M. Yu, Y. Yao, "SpaceGroupIrep: A package for irreducible representations of space group", arXiv:2012.08871.
• K. Umemoto, R. M. Wentzcovitch, "Ab initio prediction of an order-disorder transition in Mg₂GeO₄: implication for the nature of super-Earth's mantles", arXiv:2012.08056.
• Q. Sun, "Exact exchange matrix of periodic Hartree-Fock theory for all-electron simulations", arXiv:2012.07929.
• T. Schäfer, F. Libisch, G. Kresse, A. Grüneis, "Local embedding of Coupled Cluster theory into the Random Phase Approximation using plane-waves", arXiv:2012.06165.
• Y. Nakagawa, Y. Kasahara, T. Nomoto, R. Arita, T. Nojima, Y. Iwasa, "Gate-controlled BCS-BEC crossover in a two-dimensional superconductor", arXiv:2012.05707.
• S. Singh, L. Lang, V. Dovale-Farelo, U. Herath, P. Tavadze, F.-X. Coudert, A. H. Romero, "MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials", arXiv:2012.04758.
• A. L. Kutepov, "Elimination of the linearization error in APW/LAPW basis set: Dirac-Kohn-Sham equations", arXiv:2012.04992.
• I. W. Yeu, G. Han, K. H. Ye, C. S. Hwang, J.-H. Choi, "InterPhon: Ab initio Interface Phonon Calculations within a 3D Electronic Structure Framework", arXiv:2012.04198.
• K. Haule, K. Chen, "Single-particle excitations in the uniform electron gas by diagrammatic Monte Carlo", arXiv:2012.03146.
• D. S. P. Tanner, E. Bousquet, P.-E. Janolin, "Methodologies for the calculation of electrostrictive properties from first-principles", arXiv:2012.03841.
• D. Wing, G. Ohad, J. B. Haber, M. R. Filip, S. E. Gant, J. B. Neaton, L. Kronik, "Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional", arXiv:2012.03278.
• H. Takatsu, N. Yamashina, M. Ochi, H.-H. Huang, S. Kobayashi, A. Kuwabara, T. Terashima, K. Kuroki, H. Kageyama, "Hidden Ladder in SrMoO₃/SrTiO₃ Superlattices: Experiments and Theoretical Calculations", J. Phys. Soc. Jpn. 89, 074801 (2020) [arXiv:2012.02406].
• K. Nakano, T. Morresi, M. Casula, R. Maezono, S. Sorella, "Atomic forces by quantum Monte Carlo: application to phonon dispersion calculation", arXiv:2012.01264.
• Y. Yanagi, J. Ikeda, K. Fujiwara, K. Nomura, A. Tsukazaki, M. Suzuki, "First-principles investigation of magnetic and transport properties in hole-doped shandite compounds Co₃In_xSn_2−xS₂", arXiv:2011.14567.
• K. Kano, S. Hagiwara, T. Igarashi, M. Otani, "Study on the free corrosion potential at an interface between an Al electrode and an acidic aqueous NaCl solution through density functional theory combined with the reference interaction site model", arXiv:2011.13571.
• M. Ghim, N. Sato, R. Akashi, S.-H. Jhi, S. Tsuneyuki, "Coexistence of spontaneous polarization and superconductivity in hole-doped oxyhydrides ATiO_2H (A=K, Rb, Cs): first-principles study", arXiv:2011.13270.
• A. Miglio, V. Brousseau-Couture, E. Godbout, G. Antonius, Y.-H. Chan, S. G. Louie, M. Cote, M. Giantomassi, X. Gonze, "Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap", npj Computational Materials 6, 167 (2020) [arXiv:2011.12765].

〔最初〕

• T. Habe, "Three-orbital continuous model for 1H-type metallic transition-metal dichalcogenide monolayers", Phys. Rev. B 102,195430 (2020) [arXiv:2011.12467].
• T. Chen, T. Tomita, S. Minami, M. Fu, T. Koretsune, M. Kitatani, I. Muhammad, D. Nishio-Hamane, R. Ishii, F. Ishii, R. Arita, S. Nakatsuji, "Anomalous transport due to Weyl fermions in the chiral antiferromagnets Mn₃X, X = Sn, Ge", arXiv:2011.10942.
• M. Hossain, J. De, J. Bhattacharjee, "Bottom-up multi-orbital mapping of self-energy corrected electronic structure in maximally hybridized atomic Wannier orbital basis", arXiv:2011.11520.
• J. G. Goiri, A. V. der Ven, "MultiShifter: software to generate structural models of extended two-dimensional defects in 3D and 2D crystals", arXiv:2011.10734.
• I. V. Solovyev, "Exchange interactions and magnetic force theorem", arXiv:2011.10204.
• Z. Huang, I. Neefjes, N. Iwahara, L. F. Chibotaru, "First principles theory of multipolar interaction in ferromagnetic rare-earth nitride", arXiv:2011.09626.
• K. Hisama, M. Maruyama, S. Chiashi, S. Maruyama, S. Okada, "Indirect-to-direct band gap crossover of single walled MoS2 nanotubes", arXiv:2011.09103.
• C. A. Niedermeier, J. Yamaura, J. Wu, X. He, T. Katase, H. Hosono, T. Kamiya, "Crystal structure built from a GeO₆-GeO₅ polyhedra network with high thermal stability: β-SrGe₂O₅", ACS Appl. Electron. Mater. 2019, 1, 10, 1989–1993 [arXiv:2011.09443].
• C. A. Niedermeier, K. Ide, T. Katase, H. Hosono, T. Kamiya, "Shallow Valence Band of Rutile GeO₂ and P-type Doping", arXiv:2011.08928.
• G. Gandus, A. Valli, D. Passerone, R. Stadler, "Smart local orbitals for efficient calculations within density functional theory and beyond", arXiv:2011.08677.
• H. Hsu, K. Umemoto, "Structural, spin, and metal-insulator transitions of (Mg,Fe)O at ultrahigh pressure", arXiv:2011.07737.
• M. E. Turiansky, A. Alkauskas, M. Engel, G. Kresse, D. Wickramaratne, J.-X. Shen, C. E. Dreyer, C. G. Van de Walle, "Nonrad: Computing Nonradiative Capture Coefficients from First Principles", arXiv:2011.07433.
• Y. Singh, L.-W. Wang, "Analysis of diagonal G and subspace W approximations within fully self-consistent GW calculations for bulk semiconducting systems", arXiv:2011.07133.
• H. Katow, R. Akashi, Y. Miyamoto, S. Tsuneyuki, "First Principles Study of the Optical Dipole Trap for Two-Dimensional Excitons in Graphane", arXiv:2011.05834.
• I. Timrov, N. Marzari, M. Cococcioni, "Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations", arXiv:2011.03271.
• Y. Kuwata, H. Kotegawa, H. Tou, H. Harima, Q.-P. Ding, K. Takeda, J. Hayashi, E. Matsuoka, H. Sugawara, T. Sakurai, H. Ohta, Y. Furukawa, "First-order phase transition to a nonmagnetic ground state in nonsymmorphic NbCrP", arXiv:2011.03229.
• Y. Shikano, H. C. Watanabe, K. M. Nakanishi, Y. Ohnishi, "Post-Hartree-Fock method in Quantum Chemistry for Quantum Computer", arXiv:2011.01544.
• T. Yoshioka, H. Tsuchiura, P. Novak, "Statistical and Analytical Approaches to Finite Temperature Magnetic Properties of SmFe₁₂", arXiv:2011.01442.
• T. Yu, M. Hirayama, J. A. Flores-Livas, T. Nomoto, R. Arita, "First-Principles Design of Halide-Reduced Electrides: Magnetism and Topological Phases", arXiv:2011.01595.
• X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum, M. Scheffler, "All-electron periodic G₀W₀ implementation with numerical atomic orbital basis functions: algorithm and benchmarks", arXiv:2011.01400.
• Y. Yasui, et al., "Imaging the coupling between itinerant electrons and localised moments in the centrosymmetric skyrmion magnet GdRu₂Si₂", arXiv:2011.00785.
• Y. Li, Y. Xu, "First-principles discovery of novel quantum physics and materials: From theory to experiment", arXiv:2011.00411.
• T. Fukazawa, H. Akai, Y. Harashima, T. Miyake, "Spin-wave dispersion and exchange stiffness in Nd₂Fe₁₄B and RFe₁₁Ti (R=Y, Nd, Sm) from first-principles calculations", arXiv:2010.16022.
• V. Celik, "Use of local-density approximation pseudopotentials in range separated hybrid exchange-correlation functional method to investigate Pb doped SnO₂", arXiv:2010.15380.
• S. Ren, I. Souza, D. Vanderbilt, "Quadrupole moments, edge polarizations, and corner charges in the Wannier representation", arXiv:2010.13862.
• K. Kuroiwa, Y. O. Nakagawa, "Penalty methods for variational quantum eigensolver", arXiv:2010.13951.
• I. Timrov, F. Aquilante, L. Binci, M. Cococcioni, N. Marzari, "Pulay forces in density-functional theory with extended Hubbard functionals: from nonorthogonalized to orthogonalized manifolds", arXiv:2010.13485.
• M. Wang, M. Khazaei, Y. Kawazoe, Y. Liang, "Topological Phase Transition Induced by Image Potential States in MXenes: A Theoretical Investigation", arXiv:2010.13124.
• K. Sano, Y. Nitta, Y. Ōno, "Transition Temperature of Superconductivity in Sodium Tungsten Bronze -Theoretical Study Based on First-principles Calculations-", arXiv:2010.13507.
• Sujoy Datta, Debnarayan Jana, "Semiconductor Physics: A Density Functional Journey", arXiv:2010.13050.
• R. Singh, A. Sharma, P. Singh, G. Balasubramanian, D. D. Johnson, "Accelerating computational modeling and design of high-entropy alloys", arXiv:2010.12107.
• L. Cheng, C. Zhang, Y. Liu, "Why Two-Dimensional Semiconductors Generally Have Low Electron Mobility", arXiv:2010.12079.
• Y. Hu, G. Murthy, S. Rao, J. K. Jain, "Kohn-Sham Density Functional Theory of Abelian Anyons", arXiv:2010.09872.
• B. Klein, S. J. Hall, R. J. Maurer, "The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra", arXiv:2010.10437.
• D. Chakraborty, K. Berland, T. Thonhauser, "Next-generation non-local van der Waals density functional", J. Chem. Theory Comput. 2020, 16, 9, 5893-5911 [arXiv:2010.10109].
• M. Hirschberger, et al., "Momentum-space Berry curvature in a canted ferromagnet: spin-orbit coupling versus spin non-coplanarity", arXiv:2010.09537.
• S. Romero, Y. Yamamoto, T. Baruah, R. R. Zope, "Local self-interaction correction method with a simple scaling factor", arXiv:2010.08921.
• D. Peng, P. N. H. Nakashima, "Measuring Density Functional Parameters from Electron Diffraction Patterns", arXiv:2010.09379.
• A. Fleurence, Y. Yamada-Takamura, "Adatom-induced dislocation annihilation in epitaxial silicene", arXiv:2010.07519.
• D. Maldonado-Lopez, N. Takeuchi, J. Guerrero-Sanchez, "Understanding the non-collinear antiferromagnetic IrMn₃ surfaces and their exchange-biased heterostructures from first principles", arXiv:2010.07371.
• X. Shao, W. Mi, M. Pavanello, "New-Generation Nonlocal Orbital-free DFT Reaches Beyond the Nanoscale", arXiv:2010.07385.
• T. Tsumuraya, I. Watanabe, T. Sawaguchi, "Origin of phase stability in Fe with long-period stacking order as intermediate phase in cyclic γ-ε martensitic transformation", arXiv:2010.07118.
• R. Koshoji, M. Kawamura, M. Fukuda, T. Ozaki, "Densest binary sphere packings and phase diagram : revisited", arXiv:2010.06813.
• T. Roy, M. Tsujikawa, M. Shirai, "Ab-initio study of electronic and magnetic properties of Mn₂RuZ/MgO (001) heterojunctions (Z= Al, Ga, Si, Ge)", arXiv:2010.06761.
• H. Takahashi, K. Aono, Y. Nambu, R. Kiyanagi, T. Nomoto, M. Sakano, K. Ishizaka, R. Arita, S. Ishiwata, "Competing spin modulations in a magnetically frustrated semimetal EuCuSb", arXiv:2010.06841.
• T. Yokota, T. Naito, "Ab initio construction of the energy density functional for electron systems with the functional-renormalization-group aided density functional theory", arXiv:2010.07172.
• J. A. Flores-Livas, T. Wang, T. Nomoto, T. Koretsune, Y. Ma, R. Arita, M. Eremets, "Reaching room temperature superconductivity by optimizing doping in LaH₁₀?", arXiv:2010.06446.
• I. Kurata, J. A. Flores-Livas, H. Sugimoto, H. Takahashi, H. Sagayama, Y. Yamasaki, T. Nomoto, R. Arita, S. Ishiwata, "High-pressure synthesis of Ba₂RhO₄, a rhodate analogue of the layered perovskite Sr-ruthenate", arXiv:2010.06556.

〔最初〕

• M. A. U. Absor, F. Ishii, "Large band splitting with tunable spin polarization in two-dimensional ferroelectric GaXY (X= Se, Te; Y= Cl, Br, I) family", arXiv:2010.06191.
• M. Mörchen, L. Freitag, M. Reiher, "Tailored Coupled Cluster Theory in Varying Correlation Regimes", arXiv:2010.04841.
• M. J. P. Hodgson, J. Wetherell, E. Fromager, "Exact exchange-correlation potentials for calculating the fundamental gap with a fixed number of electrons", arXiv:2010.05642.
• K. Boguslawski, A. Leszczyk, A. Nowak, F. Brzek, P. S. Zuchowski, D. Kedziera, P. Tecmer, "Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics", arXiv:2010.05485.
• R. Monma, T. Roy, K. Suzuki, T. Tsuchiya, M. Tsujikawa, S. Mizukami, M. Shirai, "Structural and magnetic properties of epitaxial films of CoIrMnAl equiatomic quaternary Heusler alloy designed from first-principles calculation", arXiv:2010.04369.
• K. Elphick, K. Yoshida, T. Roy, T. Ichinose, K. Kunimatsu, T. Tsuchiya, M. Tsujikawa, Y. Nagai, S. Mizukami, M. Shirai, A. Hirohata, "Lattice Softening in Metastable bcc Co_xMn_100-x(001) Ferromagnetic Layers for a Strain-Less Magnetic Tunnel Junction", arXiv:2010.04493.
• A. D. N. James, E. I. Harris-Lee, A. Hampel, M. Aichhorn, S. B. Dugdale, "Wavefunctions, electronic localization and bonding properties for correlated materials beyond the Kohn-Sham formalism", arXiv:2010.04694.
• T. Kotani, "Contracted Plane Wave satisfying periodic gauge", arXiv:2010.03959.
• K. Kunimatsu, et al., "High tunnel magnetoresistance and magnetism in metastable bcc Co_1−xMn_x-based magnetic tunnel junctions", arXiv:2010.03775.
• K. Fidanyan, I. Hamada, M. Rossi, "Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)", arXiv:2010.03970.
• J. Kaufmann, C. Eckhardt, M. Pickem, M. Kitatani, A. Kauch, K. Held, "Self-consistent ab initio DΓA approach", arXiv:2010.03938.
• K. D. Stubbs, A. B. Watson, J. Lu, "The Iterated Projected Position Algorithm for Constructing Exponentially Localized Generalized Wannier Functions for Periodic and Non-Periodic Insulators in Two Dimensions and Higher", arXiv:2010.01434.
• V. Gorelov, D. M. Ceperley, M. Holzmann, C. Pierleoni, "Electronic structure and optical properties of quantum crystals from first principles calculations in the Born-Oppenheimer approximation", arXiv:2010.01988.
• T. Ogasawara, K.-K. Huynh, T. Tahara, T. Kida, M. Hagiwara, D. Arcon, M. Kimata, S. Y. Matsushita, K. Nagata, K. Tanigaki, "Large negative magnetoresistance in BaMn2Bi2 antiferromagnet", arXiv:2010.00807.
• W. T. Geng, V. Wang, J. B. Lin, T. Ohno, J. Nara, "Angle-dependence of interlayer coupling in twisted transitional metal dichalcogenide heterobilayers", arXiv:2010.00872.
• S. J. Bintrim, T. C. Berkelbach, "Full-Frequency GW without Frequency", arXiv:2009.14315.
• S. Akter, Y. Yamamoto, C. M. Diaz, K. A. Jackson, R. R. Zope, T. Baruah, "Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods", arXiv:2009.14460.
• J. Hu, W. Yang, E. M. D. Siriwardane, "Distance Matrix based Crystal Structure Prediction using Evolutionary Algorithms", arXiv:2009.13955.
• S. Pathak, B. Busemeyer, J. N. B. Rodrigues, L. K. Wagner, "Excited states in variational Monte Carlo using a penalty method", arXiv:2009.13556.
• F. Krien, A. Kauch, K. Held, "Tiling with triangles: parquet and GWγ methods unified", arXiv:2009.12868.
• P. Lin, X. Ren, L. He, "Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals", arXiv:2009.12505.
• A. Rettig, D. Hait, L. W. Bertels, M. Head-Gordon, "Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals", arXiv:2009.10870.
• J. Vinson, "Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic", arXiv:2009.10705 .
• Q. Liu, J. Li, M. Chen, "Thermal Transport by Electrons and Ions in Warm Dense Aluminum: A Combined Density Functional Theory and Deep Potential Study", arXiv:2009.08583.
• X. Tong, M. Bernardi, "Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials", arXiv:2009.07958.
• C. Lin, et al., "Visualization of the strain-induced topological phase transition in a quasi-one-dimensional superconductor TaSe₃", arXiv:2009.06353.
• M. Kobayashi, et al., "Minority-Spin Impurity Band in n-Type (In,Fe)As: A Materials Perspective for Ferromagnetic Semiconductors", arXiv:2009.06285.
• J. Ninga, et al., "Differences in Sb₂Te₃ growth by pulsed laser and sputter deposition", arXiv:2009.05957.
• T. Naito, S. Endo, K. Hagino, Y. Tanimura, "Are atoms spherical?", arXiv:2009.05955.
• B. Barzdajn, A. M. Garrett, T. M. Whiting, C. P. Race, "Development of data-driven spd tight-binding models of Fe -- parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants", arXiv:2009.05419.
• T. Nakanishi, T. Miyajima, K. Chokawa, M. Araidai, H. Toshiyoshi, T. Sugiyama, G. Hashiguchi, K. Shiraishi, "Negative-charge-storing mechanism of potassium-ion electrets used for vibration-powered generators: Microscopic study of a-SiO₂ with and without potassium atoms", arXiv:2009.04116.
• G. Barbalinardo, Z. Chen, N. W. Lundgren, D. Donadio, "Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids", arXiv:2009.01967.
• X. He, N. Helbig, M. J. Verstraeteb, E. Bousquet, "TB2J: a python package for computing magnetic interaction parameters", arXiv:2009.01910.
• M. F. Herbst, A. Levitt, "Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory", arXiv:2009.01665.
• M. Uemoto, N. Komatsu, Y. Egami, T. Ono, "First-principles study on anisotropy of nitrogen impurity layer in 4H-SiC", arXiv:2009.01627.
• M. Iraola, J. L. Manes, B. Bradlyn, T. Neupert, M. G. Vergniory, S. S. Tsirkin, "IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures", arXiv:2009.01764.
• S. Kundu, S. Bhattacharjee, S.-C. Lee, M. Jain, "Population Analysis with Wannier Orbitals", arXiv:2009.01130.
• A. Rasmussen, T. Deilmann, K. S. Thygesen, "Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations", arXiv:2009.00314.
• M.-T. Huebsch, T. Nomoto, M. Suzuki, R. Arita, "Benchmark for Ab Initio Prediction of Magnetic Structures based on Cluster Multipole Theory", arXiv:2008.13669.
• M. Uchida, T. Nomoto, M. Musashi, R. Arita, M. Kawasaki, "Superconductivity in Uniquely Strained RuO₂ Films", arXiv:2008.12529.
• L. T. Anh, S. Iizuka, Y. Einaga, C. Catalan, Y. Kim, Y. Tateyama, "First-principles calculation study on the stabilities of the (100) and (111) surfaces of boron-doped diamond", arXiv:2008.12476.
• S. Minami, F. Ishii, M. Hirayama, T. Nomoto, T. Koretsune, R. Arita, "Enhancement of transverse thermoelectric conductivity originating from stationary points in nodal line", arXiv:2008.12737.
• H. Usui, K. Kuroki, "First principles study on the thermoelectric performance of CaAl₂Si₂-type Zintl phase compounds", arXiv:2008.10917.
• M. Morita, T. Shiga, "Surface phonons limit heat conduction in ultra-thin films", arXiv:2008.11078.
• A. M. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson, K. A. Persson, A. Jain, "Efficient calculation of carrier scattering rates from first principles", arXiv:2008.09734.
• K. Zawadzki, L. Yang, A. E. Feiguin, "Beyond perturbation theory: A time-dependent approach to inelastic scattering spectroscopies in- and away from equilibrium", arXiv:2008.09709.
• A. Lau, T. Hyart, C. Autieri, A. Chen, D. I. Pikulin, "Designing three-dimensional flat bands", arXiv:2008.09122.
• N. Yoshioka, W. Mizukami, "Variational Quantum Simulation for Periodic Materials", arXiv:2008.09492.
• T. Ishikawa, T. Fukazawa, T. Miyake, "Monoclinic YFe₁₂ phases predicted from first principles", arXiv:2008.08749.
• W. Ota, Y. Kojima, S. Hosokawa, K. Teramura, T. Tanaka, T. Sato, "Role of Catalyst Support and Regioselectivity of Molecular Adsorption on a Metal Oxide Surface: NO Reduction on Cu/γ-alumina", arXiv:2008.08329.
• H. Saini, M. Laurien, P. Blaha, O. Rubel, "WloopPHI: A tool for ab initio characterization of Weyl semimetals", arXiv:2008.08124.
• T. Kato, et al., "Modulation of Dirac electrons in epitaxial Bi₂Se₃ ultrathin films on van-der-Waals ferromagnet Cr₂Si₂Te₆", arXiv:2008.07927.

〔最初〕

• S. S. Tsirkin, "High performance Wannier interpolation of Berry curvature and related quantities: WannierBerri code", arXiv:2008.07992.
• A. Terasawa, Y. Gohda, "First-principles study of exchange coupling constants in Nd_xFe_1−x amorphous alloy", arXiv:2008.07735.
• T. Takeda, et al., "Evolution of the Fe-3d impurity band state as the origin of high Curie temperature in p-type ferromagnetic semiconductor (Ga,Fe)Sb", arXiv:2008.07744.
• K. Haule, S. Mandal, "All electron GW with linearized augmented plane waves for metals and semiconductors", arXiv:2008.07727.
• P. Schmitteckert, "Learning DFT", arXiv:2008.07923.
• T. Sato, K. Yamada, T. Kosaka, S. Souma, K. Yamauchi, K. Sugawara, T. Oguchi, T. Takahashi, "Unusual temperature evolution of band structure of Bi(111) studied by angle-resolved photoemission spectroscopy and density functional theory", Physical Review B 102, 085112 (2020)[arXiv:2008.07035].
• L. Zhu, H. Takenaka, R. E. Cohen, "Stable Polar Oxynitrides", arXiv:2008.06582.
• M. Hossain, J. Bhattacharjee, "Self-energy correction in basis of atomic Wannier orbtials", arXiv:2008.06292.
• M. Itakura, M. Yamaguchi, E. Abe, D. Egusa, "Density Functional Theory Study of Solute Cluster Growth Process in Mg-Y-Zn LPSO Alloy", arXiv:2008.06230.
• C. P. Kocer, K. Haule, G. L. Pascut, B. Monserrat, "Efficient lattice dynamics calculations for correlated materials with DFT+DMFT", arXiv:2008.06058.
• S. Ono, H. C. Po, K. Shiozaki, "Z₂-enriched symmetry indicators for topological superconductors in the 1651 magnetic space groups", arXiv:2008.05499.
• J. Maciejko, S. Rayan, "Hyperbolic band theory", arXiv:2008.05489.
• T. E. Baker, D. Poulin, "Density functionals and Kohn-Sham potentials with minimal wavefunction preparations on a quantum computer", arXiv:2008.05592.
• S. Adhikari, B. Santra, S. Ruan, P. Bhattarai, N. K. Nepal, K. A. Jackson, A. Ruzsinszky, "The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules", arXiv:2008.05057.
• T. Kawakami, T. Nomura, M. Koshino, "Electronic properties of graphyne-N monolayer and its multilayer: even-odd effect and topological nodal line semimetalic phases", arXiv:2008.04560.
• J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, J. Sun, "Accurate and numerically efficient r2SCAN meta-generalized gradient approximation", arXiv:2008.03374.
• T. Shishidou, H. G. Suh, P. M. R. Brydon, M. Weinert, D. F. Agterberg, "Topological band and superconductivity in UTe₂", arXiv:2008.04250.
• K. Y. Camsari, S. Chowdhury, S. Datta, "The Non-Equilibrium Green Function (NEGF) Method", arXiv:2008.01275.
• T. Necio, M. Birowska, "Supercell-core software: a useful tool to generate an optimal supercell for vertically stacked nanomaterials", arXiv:2008.00852.
• M. Ochi, K. Kuroki, "Quantifying the stability of the anion ordering in SrVO₂H", arXiv:2008.00656.
• J. Yin, K. Jiang, A.-C. Shi, P. Zhang, L. Zhang, "Transition pathways connecting crystals and quasicrystals", arXiv:2007.15866.
• P. Hamann, T. Dornheim, J. Vorberger, Z. A. Moldabekov, M. Bonitz, "Dynamic properties of the warm dense electron gas: an ab initio path integral Monte Carlo approach", arXiv:2007.15471.
• Y. Harashima, K. Tamai, S. Doi, M. Matsumoto, H. Akai, N. Kawashima, M. Ito, N. Sakuma, A. Kato, T. Shoji, T. Miyake, "Data Assimilation Method for Experimental and First-Principles Data: Finite-Temperature Magnetization of (Nd,Pr,La,Ce)₂(Fe,Co,Ni)₁₄B", arXiv:2007.14101.
• P.-F. Loos, X. Blase, "Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation", arXiv:2007.13501.
• J. P. Perdew, A. Ruzsinszky, J. Sun, N. K. Nepal, A. D. Kaplan, "Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories", arXiv:2007.12052.
• N. K. Nepal, S. Adhikari, B. Neupane, A. Ruzsinszky, "Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies", arXiv:2007.11150.
• K. Fujii, K. Mitarai, W. Mizukami, Y. O. Nakagawa, "Deep Variational Quantum Eigensolver: a divide-and-conquer method for solving a larger problem with smaller size quantum computers", arXiv:2007.10917.
• S. Ono, "Dynamical stability of two-dimensional metals in the periodic table", arXiv:2007.06774.
• W. Xia, W. Gao, G. Lopez-Candales, Y. Wu, W. Ren, W. Zhang, P. Zhang, "Combined sub-sampling and analytical integration for efficient large-scale GW calculations for 2D systems", arXiv:2007.06180.
• T. Ishimoto, M. Koyama, "First-principles study of the stability of bimetallic PdPt nanoparticles under a finite temperature", arXiv:2007.06137.
• M. Arrigoni, G. K. H. Madsen, "Spinney: post-processing of first-principles calculations of point defects in semiconductors with Python", arXiv:2007.04033.
• O. Rubel, F. Tran, X. Rocquefelte, P. Blaha, "Perturbation approach to ab initio effective mass calculations", arXiv:2007.03816.
• T. Zhu, G. K.-L. Chan, "All-electron Gaussian-based G₀W₀ for Valence and Core Excitation Energies of Periodic Systems", arXiv:2007.03148.
• A. D. Kaplan, S. J. Clark, K. Burke, J. P. Perdew, "Classical turning surfaces in solids: When do they occur, and what do they mean?", arXiv:2007.01925.
• Z. Li, T. Tohyama, T. Iitaka, H. Su, H. Zeng, "Detection of quantum geometric tensor by nonlinear optical response", arXiv:2007.02481.
• N. Kitamine, M. Ochi, K. Kuroki, "Designing nickelate superconductors with d^8 configuration exploiting mixed-anion strategy", arXiv:2007.01153.
• K. Masuda, H. Itoh, Y. Sonobe, H. Sukegawa, S. Mitani, Y. Miura, "Interfacial giant tunnel magnetoresistance and bulk-induced large perpendicular magnetic anisotropy in (111)-oriented junctions with fcc ferromagnetic alloys: A first-principles study", arXiv:2007.01068.
• M. Romanova, V. Vlcek, "Decomposition and embedding in the stochastic GW self-energy", arXiv:2007.00086.
• J. R. Reimers, R. Kobayashi, M. J. Ford, "Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of defects in materials", arXiv:2006.16463.
• Y. Nomura, T. Nomoto, M. Hirayama, R. Arita, "Magnetic exchange coupling in cuprate-analog d^9 nickelates", arXiv:2006.16943.
• R. Matsumoto, Z. Hou, S. Adachi, S. Yamamoto, H. Tanaka, H. Takeya, T. Irifune, K. Terakura, Y. Takano, "Pressure-Induced Superconductivity in Layered Transition-metal Chalcogenides (Zr,Hf)GeTe₄ Explored by Data-driven Approach", arXiv:2006.16873.
• Y.-T. Lee, C.-C. Lee, M. Fukuda, T. Ozaki, "Unfolding optical transition weights of impurity materials for first-principles LCAO electronic structure calculations", arXiv:2006.15894.
• K. Sumida, Y. Sakuraba, K. Masuda, T. Kono, M. Kakoki, K. Goto, Koji Miyamoto, Y. Miura, T. Okuda, A. Kimura, "Observation of spin-polarized Weyl cones and gigantic anomalous Nernst effect in ferromagnetic Heusler films", arXiv:2006.15769.
• F. Knoop, T. A. R. Purcell, M. Scheffler, C. Carbogno, "Anharmonicity Measure for Materials", arXiv:2006.14672.
• T. Iitaka, "Random Phase Product Sate for Canonical Ensemble", arXiv:2006.14459.
• A. van Roekeghem, J. Carrete, N. Mingo, "Quantum Self-Consistent Ab-Initio Lattice Dynamics", arXiv:2006.12867.
• A. Aouina, M. Gatti, L. Reining, "Strategies to build functionals of the density, or functionals of Green's functions: what can we learn?", arXiv:2006.13089.
• T. Kodama, N. Shinohara, S.-W. Hung, M. Obori, D. Suh, J. Shiomi, "Modulation of interfacial thermal transport between fumed silica nanoparticles by surface chemical functionalization for advanced thermal insulation", arXiv:2006.12758.
• T. Tsumuraya, Y. Suzumura, "First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor α-(BETS)₂I₃", arXiv:2006.11455.
• H. Kondo, Y. Akagi, H. Katsura, "Non-Hermiticity and topological invariants of magnon Bogoliubov-de Gennes systems", arXiv:2006.10391.
• X. Blase, I. Duchemin, D. Jacquemin, P.-F. Loos, "The Bethe-Salpeter Equation Formalism: From Physics to Chemistry", arXiv:2006.09440.
• V. Raghuraman, Y. Wang, M. Widom, "An averaged cluster approach to including chemical short range order in KKR-CPA", arXiv:2006.09421.
• F. T. Cerasoli, K. Sherbert, J. Sławińska, M. B. Nardelli, "Quantum computation of silicon electronic band structure", arXiv:2006.03807.
• Y. Aihara, M. Hirayama, S. Murakami, "Anomalous dielectric response in insulators with the pi Zak phase", arXiv:2006.03605.
• T. Tanaka, Y. Gohda, "Prediction of the Curie temperature considering the dependence of the phonon free energy on magnetic states", arXiv:2006.02604.
• K. Burke, "Explicit corrections to the gradient expansion for the kinetic energy in one dimension", arXiv:1909.10320.
• Z.-J. Suo, J.-W. Luo, S.-S. Li, L.-W. Wang, "Image charge interaction correction in charged-defect calculation", arXiv:2006.02128.
• H. Nitta, T. Yonezawa, A. Fleurence, Y. Yamada-Takamura, T. Ozaki, "First-principles study on the stability and electronic structure of monolayer GaSe with trigonal-antiprismatic structure", arXiv:2006.02059.

〔最初〕

• A. Garcia, et al., "SIESTA: recent developments and applications", arXiv:2006.01270.
• N. Tavernier, G. L. Bendazzoli, V. Brumas, S. Evangelisti, J. A. Berger, "Clifford boundary conditions: a simple direct-sum evaluation of Madelung constants", arXiv:2006.01259.
• A. Matsugatani, S. Ono, Y. Nomura, H. Watanabe, "qeirreps: an open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions", arXiv:2006.00194.
• J. Li, J. Liu, S. A. Baronett, R. Li, L. Wang, Q. Zhu, X.-Q. Chen, "Computation and data driven discovery of topological phononic materials", arXiv:2006.00705.
• Y. Yamamoto, A. N. Tatan, O. Sugino, "First-principles calculations of thermal electron emission from H^− in silicon", arXiv:2005.14103.
• K. Utimula, M. Yano, H. Kimoto, K. Hongo, K. Nakano, R. Maezono, "Feature space of XRD patterns constructed by auto-encorder", arXiv:2005.11660.
• J. McFarland, E. Manousakis, "Imaginary-time time-dependent density functional theory for periodic systems", arXiv:2005.10723.
• Q. Xu, A. Sharma, B. Comer, H. Huang, E. Chow, A. J. Medford, J. E. Pask, P. Suryanarayana, "SPARC: Simulation Package for Ab-initio Real-space Calculations", arXiv:2005.10431.
• L. D. Anh, T. Hayakawa, Y. Nakagawa, H. Shinya, T. Fukushima, H. Katayama-Yoshida, Y. Iwasa, M. Tanaka, "Ferromagnetism and giant magnetoresistance in zinc-blende FeAs monolayers embedded in semiconductor structures", arXiv:2005.10181.
• A. Terasawa, S. Kou, T. Ozaki, Y. Gohda, "Single-site orthogonalization for first-principles computations of exchange coupling constants", arXiv:2005.09886.
• K. Choudhary, J. N. Ansari, I. I. Mazin, K. L. Sauer, "Density Functional Theory based Electric Field Gradient Database", arXiv:2005.09255.
• Y. Yamamoto, S. Romero, T. Baruah, R. R. Zope, "Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions", arXiv:2005.09292.
• H. Ma, W. Wang, S. Kim, M.-H. Cheng, M. Govoni, G. Galli, "PyCDFT: A Python package for constrained density functional theory", arXiv:2005.08021.
• K. Burke, "Deriving approximate functionals with asymptotics", arXiv:2005.08403.
• J. George, G. Hautier, A. P. Bartok, G. Csanyi, V. L. Deringer, "Combining phonon accuracy with high transferability in Gaussian approximation potential models", arXiv:2005.07046.
• J. Coutinho, V. P. Markevich, A. R. Peaker, "Characterisation of negative-U defects in semiconductors", Journal-ref: Journal of Physics: Condensed Matter 32, 323001(2020)[arXiv:2005.06447].
• C. Marut, B. Senjean, E. Fromager, P.-F. Loos, "Weight Dependence of Local Exchange-Correlation Functionals in Ensemble Density-Functional Theory: Double Excitations in Two-Electron Systems", arXiv:2005.06159.
• M. J. T. Oliveira, et al., "The CECAM Electronic Structure Library and the modular software development paradigm", arXiv:2005.05756.
• Y. Sato, et al., "Electronic structure of a 3x3-ordered silicon layer on Al(111) ", arXiv:2005.05522.
• Y. Zhang, H. Isobe, L. Fu, "Density functional approach to correlated moire states: itinerant magnetism", arXiv:2005.04238.
• K. T. Williams, L. K. Wagner, C. Cazorla, T. Gould, "Combining density functional theories to correctly describe the energy, lattice structure and electronic density of functional oxide perovskites", arXiv:2005.03792.
• M. C. da Silva, M. Lorke, B. Aradi, M. F. Tabriz, T. Frauenheim, A. Rubio, D. Rocca, P. Deak, "Self-consistent potential correction for charged periodic systems", arXiv:2005.03378.
• J. Okabayashi, Y. Miura, Y. Kota, K. Suzuki, A. Sakuma, S. Mizukami, "Detecting quadrupole: a hidden source of magnetic anisotropy for Manganese alloys", arXiv:2005.03249.
• S. Kim, S. N. Hood, J.-S. Park, L. D. Whalley, A. Walsh, "Quick-start guide for first-principles modelling of point defects in crystalline materials", arXiv:2005.01941.
• Y. Egami, S. Tsukamoto, T. Ono, "Efficient calculation of the Green's function in scattering region for electron-transport simulations", arXiv:2005.01308.
• S. M. Greene, R. J. Webber, J. Weare, T. C. Berkelbach, "Improved Fast Randomized Iteration Approach to Full Configuration Interaction", arXiv:2005.00654.
• J. M. Skelton, D. S. D. Gunn, S. Metz, S. C. Parker, "Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors", arXiv:2005.00277.
• E. J. L. Borda, A. Samanta, "A practical approach to Hohenberg-Kohn maps based on many-body correlations: learning the electronic density", arXiv:2004.14442.
• A. Marmodoro, S. Wimmer, O. Sipr, M. Ogura, H. Ebert, "First principles calculations of steady-state voltage-controlled magnetism: application to x-ray absorption spectroscopy experiment", arXiv:2004.14030.
• Y. Yamamoto, A. Salcedo, C. M. Diaz, M. S. Alam, T. Baruah, R. R. Zope, "Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties", arXiv:2004.13393.
• M. F. Herbst, A. Levitt, E. Cances, "A posteriori error estimation for the non-self-consistent Kohn-Sham equations", arXiv:2004.13549.
• S.-C. Yang, B. Li, Y.-L. Zhu, A. Laaksonen, Y.-L. Wang, "The ENUF Method -- Ewald Summation based on Non-Uniform Fast Fourier Transform: Implementation, Parallelization, and Application", arXiv:2004.12484.
• M. H. N. Assadi, H. Katayama-Yoshida, "Covalency a Pathway for Achieving High Magnetisation in TMFe₂O₄ Compounds", arXiv:2004.10948.
• J. Grossi, Z. H. Musslimani, M. Seidl, P. Gori-Giorgi, "Kohn-Sham equations with functionals from the strictly-correlated regime: Investigation with a spectral renormalization method", arXiv:2004.10436.
• S. Ono, T. Suemoto, "Ultrafast photoluminescence in metals: Theory and its application to silver", arXiv:2004.09000.
• E. Cances, G. Kemlin, A. Levitt, "Convergence analysis of direct minimization and self-consistent iterations", arXiv:2004.09088.
• A. Yamada, K. Yabana, "Modulation of probe signal in coherent phonon detection revisited: Analytical and first-principles computational analyses", arXiv:2004.09069.
• U. von Toussaint, F. J. Dominguez-Gutierrez, M. Compostella, M. Rampp, "FaVAD: A software workflow for characterisation and visualizing of defects in crystalline structures", arXiv:2004.08184.
• Y. Wang, A. Iyer, W. Chen, J. M. Rondinelli, "Featureless adaptive optimization accelerates functional electronic materials design", arXiv:2004.07365.
• T. Rauch, M. A. L. Marques, S. Botti, "Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential", arXiv:2004.07632.
• I. Y. Zhang, A. Grüneis, "Coupled cluster theory in materials science", arXiv:2004.06424.
• M. Piris, I. Mitxelena, "DoNOF: an open-source implementation of natural-orbital-functional-based methods for quantum chemistry", arXiv:2004.06142.
• Y. Shi, R. Z. Khaliullin, "Robust linear-scaling optimization of compact localized orbitals in density functional theory", arXiv:2004.05901.
• Y. Pavlyukh, G. Stefanucci, R. van Leeuwen, "Dynamically screened vertex correction to GW", arXiv:2004.05344.
• N. H. Shimada, E. Minamitani, S. Watanabe, "Theoretical prediction of superconductivity in monolayer h-BN doped with alkaline-earth metals (Ca, Sr, Ba)", arXiv:2004.04891.
• L. Bassman, K. Liu, A. Krishnamoorthy, T. Linker, Y. Geng, D. Shebib, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, P. Vashishta, "Towards Dynamic Simulations of Materials on Quantum Computers", arXiv:2004.04836.
• F. Tran, G. Baudesson, J. Carrete, G. K. H. Madsen, P. Blaha, K. Schwarz, D. J. Singh, "Shortcomings of meta-GGA functionals when describing magnetism", arXiv:2004.04543.
• S. T. Reeve, D. M. Guzman, L. Alzate-Vargas, B. Haley, P. Liao, A. Strachan, "Online simulation powered learning modules for materials science", arXiv:2004.04297.
• K. Masuda, H. Itoh, Y. Miura, "Interface-driven giant tunnel magnetoresistance in (111)-oriented junctions", arXiv:2004.03057.
• M. Winder, A. Hariki, J. Kunes, "X-ray spectroscopy of rare-earth nickelate LuNiO₃: LDA+DMFT study", arXiv:2004.01428.
• T. Misawa, K. Yoshimi, T. Tsumuraya, "Electronic Correlation and Geometrical Frustration in Molecular Conductors -- A Systematic ab initio Study of β′-X[Pd(dmit)₂]₂", arXiv:2004.00970.
• N. Tsuji, Y. Nomura, "Higgs-mode resonance in third harmonic generation in NbN superconductors: multiband electron-phonon coupling, impurity scattering, and polarization-angle dependence", arXiv:2004.00286.
• H. Liang, V. Stanev, A. G. Kusne, I. Takeuchi, "CRYSPNet: Crystal Structure Predictions via Neural Network", arXiv:2003.14328.
• K. L. Ishikawa, Y. Shinohara, T. Sato, T. Otobe, "Strong-Field Electron Dynamics in Solids", arXiv:2003.14090.
• J. Kim, A. Gulans, C. Draxl, "Robust mixing in self-consistent linearized augmented planewave calculations", arXiv:2003.13533.
• T. Nomoto, T. Koretsune, R. Arita, "Formation mechanism of helical Q structure in Gd-based skyrmion materials", arXiv:2003.13167.
• M. H. N. Assadi, Y. Shigeta, "Dominant role of orbital splitting in determining cathode potential in O3 NaTMO₂ compounds", Journal of Power Sources, Volume 388, 1 June 2018, Pages 1-4 [ arXiv:2003.13046].
• S. P. Huber, et al., "AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance", arXiv:2003.12476.

〔最初〕

• R. Ono, S. Nikolaev, I. Solovyev, "Fingerprints of spin-current physics on magnetoelectric response in the spin-1/2 magnet Ba₂CuGe₂O₇", arXiv:2003.11765.
• T. Nomoto, T. Koretsune, R. Arita, "Local force method for the ab initio tight-binding model with spin-dependent hopping", arXiv:2003.11162.
• M. Zacharias, M. Scheffler, C. Carbogno, "Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures", arXiv:2003.10417.
• S. Ono, "Two-dimensional square lattice polonium stabilized by the spin-orbit coupling", arXiv:2003.08535.
• P. Rüßmann, F. Bertoldo, S. Blügel, "The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator", arXiv:2003.08315.
• R. J. Needs, M. D. Towler, N. D. Drummond, P. Lopez Rios, J. R. Trail, "Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code", arXiv:2003.06506.
• T. Ishikawa, T. Miyake, "Evolutionary construction of formation energy convex hull: Practical scheme and application to carbon-hydrogen binary system", arXiv:2003.06098.
• A. Mansikkamäki, Z. Huang, N. Iwahara, L. F. Chibotaru, "Broken symmetry G₀W₀ approach for the evaluation of exchange coupling constants", arXiv:2003.06334.
• P.-F. Loos, E. Fromager, "A weight-dependent local correlation density-functional approximation for ensembles", arXiv:2003.05553.
• F. Zheng, P. Zhang, "MagGene: A genetic evolution program for magnetic structure prediction", arXiv:2003.05650.
• A. Fleurence, Y. Awatani, C. Huet, S. M. Wallace, T. Yonezawa, Y. Yamada-Takamura, "Bandgap engineering in an epitaxial two-dimensional honeycomb Si_6−xGe_x alloy", arXiv:2003.04612.
• C. X. Trang, N. Shimamura, K. Nakayama, S. Souma, K. Sugawara, I. Watanabe, K. Yamauchi, T. Oguchi, K. Segawa, T. Takahashi, Yoichi Ando, T. Sato, "Conversion of a conventional superconductor into a topological superconductor by topological proximity effect", arXiv:2003.04562.
• Thomas D. Kühne, et al., "CP2K: An Electronic Structure and Molecular Dynamics Software Package I. Quickstep: Efficient and Accurate Electronic Structure Calculations", arXiv:2003.03868.
• K. Yamazaki, M. Ochi, D. Ogura, K. Kuroki, H. Eisaki, S. Uchida, H. Aoki, "Superconducting mechanism for a new-type cuprate Ba₂CuO_3+δ based on a multiorbital Lieb lattice model ", arXiv:2003.04015.
• A. Togo, Y. Inoue, I. Tanaka, "Phonon structure of titanium under shear deformation along {101¯2} twinning mode", arXiv:2003.01403.
• S. Mandal, N. N. Nair, "Efficient Computation of Free Energy Surfaces of Chemical Reactions using Ab Initio Molecular Dynamics with Hybrid Functionals and Plane Waves", arXiv:2003.01658.
• J.-M. Lihm, C.-H. Park, "Phonon-induced renormalization of electron wave functions", arXiv:2003.01316.
• L. Trifunovic, P. W. Brouwer, "Higher-order topological band structures", arXiv:2003.01144.
• T. Zhu, G. K.-L. Chan, "Ab Initio Full Cell GW+DMFT for Correlated Materials", arXiv:2003.01349.
• S. Ono, "Revisiting the low temperature electron-phonon relaxation of noble metals", arXiv:2003.00618.
• K. Shinohara, A. Seko, T. Horiyama, M. Ishihata, J. Honda, I. Tanaka, "Derivative structure enumeration using binary decision diagram", arXiv:2002.12603.
• Y. Lee, T. Kotan, L. Ke, "Role of non-locality in exchange-correlation for magnetic 2D van der Waals materials", arXiv:2002.12417.
• H. Chan, B. Narayanan, M. Cherukara, T. D. Loeffler, M. G. Sternberg, A. Avarca, S. K. R. S. Sankaranarayanan, "BLAST: Bridging Length/time scales via Atomistic Simulation Toolkit", arXiv:2002.10401.
• H.-Y. Chen, D. Sangalli, M. Bernardi, "Exciton-Phonon Interaction and Relaxation Times from First Principles", arXiv:2002.08913.
• A. Nakata, J. Baker, S. Mujahed, J. T. L. Poulton, S. Arapan, J. Lin, Z. Raza, S. Yadav, L. Truflandier, T. Miyazaki, D. R. Bowler, "Large scale and linear scaling DFT with the CONQUEST code", arXiv:2002.07704.
• K. Nakano, C. Attaccalite, M. Barborini, L. Capriotti, M. Casula, E. Coccia, M. Dagrada, C. Genovese, Y. Luo, G. Mazzola, A. Zen, S. Sorella, "TurboRVB: a many-body toolkit for ab initio electronic simulations by quantum Monte Carlo", arXiv:2002.07401.
• H. Katsumoto, K. Yamauchi, T. Oguchi, "First-principles Study on Piezoelectricity and Spontaneous Polarization in Bi(Fe,Co)O₃", arXiv:2002.06510.
• A. Raghav, A. T. Hanindriyo, K. Utimula, M. Abbasnejad, R. Maezono, E. Panda, "Electronic Structure and Defect States of Undoped and (Nb, Ta)-doped Anatase using Density Functional Theory", arXiv:2002.05351.
• S. Yamada, K. Yabana, "Symmetry properties of attosecond transient absorption spectroscopy in crystalline dielectrics", arXiv:2002.04786.
• P.-F. Loos, A. Scemama, I. Duchemin, D. Jacquemin, X. Blase, "Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies", arXiv:2002.04514.
• J. Gao, Q. Wu, C. Persson, Z. Wang, "Irvsp: to obtain irreducible representations of electronic states in the VASP", arXiv:2002.04032.
• X. Shao, K. Jiang, W. Mi, A. Genova, M. Pavanello, "DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations", arXiv:2002.02985.
• M. Akita, Y. Fujii, M. Maruyama, S. Okada, K. Wakabayashi, "Momentum selective optical absorption in triptycene molecular membrane", arXiv:2002.03116.
• M. Ashton, A. Mishra, J. Neugebauer, C. Freysoldt, "Ab initio Description of Bond-Breaking in Large Electric Fields", arXiv:2002.02808.
• J.-J. Zhou, J. Park, I. Lu, I. Maliyov, X. Tong, M. Bernardi, "Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics", arXiv:2002.02045.
• D. Okuyama, K. Yamauchi, H. Sakai, Y. Taguchi, Y. Tokura, K. Sugimoto, T. J. Sato, T. Oguchi, "Ferroelectric atomic displacement in multiferroic tetragonal perovskite Sr_1/2Ba_1/2MnO₃", arXiv:2002.02198.
• M.-S. Dupuy, "Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics", arXiv:2002.00512.
• V. Singh, U. Herath, B. Wah, X. Liao, A. H. Romero, H. Park, "DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages", arXiv:2002.00068.
• S. Zhang, H. D. Whitley, T. Ogitsu, "Phase transformation in boron under shock compression", arXiv:2001.11890.
• K. Luo, V. V. Karasiev, S. B. Trickey, "Towards accurate orbital-free simulations: a generalized gradient approximation for the non-interacting free energy density functional", arXiv:2001.10602.
• S. Hu, L. Feng, S. Cheng, Y. A. Kosevich, J. Shiomi, "Two-Path Phonon-Interference Resonance Induces a Stop Band in Silicon Crystal Matrix by Embedded Nanoparticles Array", arXiv:2001.10321.
• R. Yamada, A. Masago, T. Fukushima, H. Shinya, T. Q. Nguyen, K. Sato, "First-principles calculation of electronic density of states and Seebeck coefficient in transition-metal-doped Si-Ge alloys", arXiv:2001.10191.
• M. Engel, M. Marsman, C. Franchini, G. Kresse, "Electron-Phonon Interactions Using the PAW Method and Wannier Functions", arXiv:2001.08666.
• T. Hoshi, et al., "Kω -- Open-source library for the shifted Krylov subspace method", arXiv:2001.08707.
• S. Riemelmoser, M. Kaltak, G. Kresse, "Plane wave basis set correction methods for RPA correlation energies", arXiv:2001.08124.
• Z. Li, T. Tohyama, T. Iitaka, H. Su, H. Zeng, "Nonlinear optical response from quantum kinetic equation", arXiv:2001.07839.
• S. A. Nikolaev, I. V. Solovyev, S. V. Streltsov, "Quantum spin liquid and cluster Mott insulator phases in the Mo₃O₈ magnets", arXiv:2001.07471.

〔最初〕

• A. Taghizadeh, U. Leffers, T. G. Pedersen, K. S. Thygesen, "A library of ab initio Raman spectra for automated identification of 2D materials", arXiv:2001.06313.
• P. Rüßmann, P. Mavropoulos, S. Blügel, "Ab-initio Theory of Fourier-transformed Quasiparticle Interference Maps and Application to the Topological Insulator Bi₂Te₃", arXiv:2001.06189.
• F. Soubiran, F. Gonzalez-Cataldo, K. P. Driver, S. Zhang, B. Militzer, "Magnesium Oxide at Extreme Temperatures and Pressures Studied with First-Principles Simulations", arXiv:2001.05300.
• M. A. U. Absor, I. Santoso, N. Yamaguchi, F. Ishii, "Spin splitting with persistent spin textures induced by the line defect in 1T-phase of monolayer transition metal dichalcogenides", arXiv:2001.04613.
• B. Bauer, S. Bravyi, M. Motta, G. K.-L. Chan, "Quantum algorithms for quantum chemistry and quantum materials science", arXiv:2001.03685.
• T. Yoshida, R. Maezono, K. Hongo, "Synergy of Binary Substitutions for Improving the Cycle Performance in LiNiO₂ Revealed by Ab Initio Materials Informatics", arXiv:2001.02876.
• K. Nakamura, Y. Yoshimoto, Y. Nomura, T. Tadano, M. Kawamura, T. Kosugi, K. Yoshimi, T. Misawa, Y. Motoyama, "RESPACK: An ab initio tool for derivation of effective low-energy model of material", arXiv:2001.02351.
• W. Dononelli, "Analyzing the Local Basis Set Superposition Error -- a case study of CO adsorption on rutile(110)", arXiv:2001.02495.
• R. Laasner, X. Du, A. Tanikanti, C. Clayton, M. Govoni, G. Galli, M. Ropo, V. Blum, "MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination", arXiv:2001.02135.
• J. J. Gabriel, F. Y. C. Congo, A. Sinnott, K. Mathew, T. C. Allison, F. Tavazza, R. G. Hennig, "Uncertainty Quantification for Materials Properties in Density Functional Theory with k-Point Density", arXiv:2001.01851.
• K. Oqmhula, K. Hongo, R. Maezono, T. Ichibha, "Ab initio evaluation of complexation energies for cyclodextrin drug inclusion complexes", arXiv:2001.01548.
• P.-F. Loos, A. Scemama, D. Jacquemin, "The Quest For Highly Accurate Excitation Energies: A Computational Perspective", arXiv:2001.00416.
• J. Elliott, N. Colonna, M. Marsili, N. Marzari, P. Umari, "Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW", arXiv:1912.13350.
• T. Kosaka, K. Yamauchi, T. Oguchi, "DFT-Based Engineering of Dirac Surface Energy in Topological-Insulator Multilayers", arXiv:1912.13239.
• T. Toma, R. Maezono, K. Hongo, "Electrochemical Properties and Crystal Structure of Li+ / H+ Cation-exchanged LiNiO₂", arXiv:1912.12440.
• V. W. Yu, et al., "ELSI -- An Open Infrastructure for Electronic Structure Solvers", arXiv:1912.13403.
• J.-H. Sim, M. J. Han, "DFT+DMFT with natural atomic orbital projectors", Rev. B 100, 115151 (2019) [arXiv:1912.12493].
• M. Uchida, T. Koretsune, S. Sato, M. Kriener, Y. Nakazawa, S. Nishihaya, Y. Taguchi, R. Arita, M. Kawasaki, "Ferromagnetic state above room temperature in a proximitized topological Dirac semimetal", Phys. Rev. B 100, 245148 (2019)[arXiv:1912.11964].
• T. Fujimura, K. Shirai, "Revisiting on the stable structure of the Cu₄ complex in silicon", arXiv:1912.11586.
• Y. Yang, N. Hiraoka, K. Matsuda, M. Holzmann, D. M. Ceperley, "Quantum Monte Carlo Compton profiles of solid and liquid lithium", arXiv:1912.12295.
• M. L. Pasini, Y. W. Li, J. Yin, J. Zhang, K. Barros, M. Eisenbach, "Fast, accurate predictions of total energy of solid solution alloys", arXiv:1912.11152.
• P. Graziosi, N. Neophytou, "Effective masses in complex band structures, a code to extract them", arXiv:1912.10924.
• M. Zacharias, F. Giustino, "Theory of the special displacement method for electronic structure calculations at finite temperature", arXiv:1912.10929.
• M. Lewin, E. H. Lieb, R. Seiringer, "Universal Functionals in Density Functional Theory", arXiv:1912.10424.
• Q. Xu, A. Sharma, P. Suryanarayana, "M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations", arXiv:1912.08903.
• B. Senjean, E. Fromager, "N-centered ensemble density-functional theory for open systems", arXiv:1912.07125.
• W. Huhn, B. Lange, V. W.-z. Yu, M. Yoon, V. Blum, "GPGPU Acceleration of All-Electron Electronic Structure Theory Using Localized Numeric Atom-Centered Basis Functions", arXiv:1912.06636.
• I. Duchemin, X. Blase, "Robust analytic continuation approach to many-body GW calculations", arXiv:1912.06459.
• T. Nomura, Y. Yamamoto, K. Yoshii, "Weak-coupling Mean-field Theory of Magnetic Properties of NiGa₂S₄", arXiv:1912.05720.
• Z. Yang, K. Zhang, C. Fang, J. Hu, "Auxiliary generalized Brillouin zone method in non-Hermitian band theory", arXiv:1912.05499.
• M. Amsler, S. Rostami, H. Tahmasbi, E. Rahmatizad, S. Faraji, R. Rasoulkhani, S. A. Ghasemi, "FLAME: a library of atomistic modeling environments", arXiv:1912.04055.
• J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T. D. Khune, K. Ohno, Y. Kawazoe, Y. Liang, "Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study", arXiv:1912.03054.
• K. Kusakabe, A. Wake, A. Nagakubo, K. Murashima, M. Murakami, K. Adachi, H. Ogi, "Interplanar stiffness in defect-free monocrystalline graphite", arXiv:1912.02447.
• J. Zhang, J. M. McMahon, "The pseudopotential approach within density-functional theory: the case of atomic metallic hydrogen", arXiv:1912.01802.
• K. Ghanem, A. Y. Lozovoi, A. Alavi, "Unbiasing the initiator approximation in Full Configuration Interaction Quantum Monte Carlo", arXiv:1912.01962.
• K. Yamamoto, K. Masuda, K. Uchida, Y. Miura, "Strain-induced enhancement of the Seebeck effect in magnetic tunneling junctions via interface resonant tunneling: Ab-initio study", arXiv:1912.01207.
• A. Simonov, A. L. Goodwin, "Designing Disorder into Crystalline Materials", arXiv:1912.00366.
• Z. Liu, "Dielectric embedding GW for weakly coupled molecule-metal interfaces", arXiv:1912.00875.
• G. S. Sinaga, K. Utimula, K. Nakano, K. Hongo, R. Maezono, "First Principles Calculations of Superconducting Critical Temperature of ThCr₂Si₂-Type Structure", arXiv:1911.10716.
• S. Fredericks, D. Sayre, Q. Zhu, "PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis", arXiv:1911.11123.
• T. Naito, R. Akashi, H. Liang, S. Tsuneyuki, "Relativistic density functional theory with finite-light-speed correction for the Coulomb interaction", arXiv:1911.10670.
• H.-Y. Ko, J. Jia, B. Santra, X. Wu, R. Car, R. A. DiStasio Jr, "Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance", arXiv:1911.10630.

〔最初〕

• N. Tancogne-Dejean, A. Rubio, "Parameter-free hybrid functional based on an extended Hubbard model: DFT+U+V", arXiv:1911.10813.
• F. Petocchi, F. Nilsson, F. Aryasetiawan, P. Werner, "Screening from e_g states and antiferromagnetic correlations in d(1,2,3) perovskites: A GW+EDMFT investigation", arXiv:1911.09955.
• R. R. Zope, Y. Yamamoto, C. Diaz, T. Baruah, J. E. Peralta, K. A. Jackson, B. Santra, J. P. Perdew, "A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction", arXiv:1911.08659.
• K. Utimula, K. Nakano, G. I. Prayogo, K. Hongo, R. Maezono, "SHRY:a Suite for High-throughput generation of models with atomic substitutions implemented by python", arXiv:1911.08071.
• Y. Sakuraba, K. Hyodo, A. Sakuma, S. Mitani, "Fermi level tuning and atomic ordering induced giant anomalous Nernst effect in Co2MnAl1-xSix Heusler alloy", arXiv:1911.07741.
• E. B. Linscott, D. J. Cole, N. D. M. Hine, M. C. Payne, C. Weber, "ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory", arXiv:1911.07752.
• M. Entwistle, R. Godby, "Exact non-adiabatic part of the Kohn-Sham potential and its fluidic approximation", arXiv:1911.06767.
• M. Kawamura, Y. Hizume, T. Ozaki, "Benchmark of density functional theory for superconductors in elemental materials", arXiv:1911.06481.
• S.-H. Lee, Y.-W. Son, "Efficient First-Principles Approach with a Pseudohybrid Density Functional for Extended Hubbard Interactions", arXiv:1911.05967.
• A. L. Kutepov, "Self-consistent GW method: O(N) algorithm for the polarizability and the self energy", arXiv:1911.05633.
• S. R. Nishitani, "Strain analysis based on EAM and applications on surface, vacancy, and boundary of Al", arXiv:1911.04765.
• H. Yang, M. Govoni, G. Galli, "Improving the efficiency of G₀W₀ calculations with approximate spectral decompositions of dielectric matrices", arXiv:1911.04637.
• W. Mi, M. Pavanello, "Nonlocal Subsystem Density Functional Theory", arXiv:1911.01609.
• Y. Yamakawa, S. Onari, H. Kontani, "Doping effects on electronic states in electron-doped FeSe: Impact of self-energy and vertex corrections", arXiv:1911.00363.
• T. Rauch, M. A. L. Marques, S. Botti, "Local modified Becke-Johnson exchange-correlation potential for interfaces, surfaces, and two-dimensional materials", arXiv:1911.00368.
• T. Kosugi, Y. Matsushita, "Charge and spin response functions on a quantum computer: applications to molecules", arXiv:1911.00293.
• T. Yamashita, T. Kosugi, Y. Matsushita, T. Sakurai, "A Parallel Computing Method for the Coupled-Cluster Singles and Doubles", arXiv:1911.00242.
• T. B. Prayitno, F. Ishii, "First-principles Study of Spiral Spin Density Waves in Monolayer MnCl₂ Using Generalized Bloch Theorem", arXiv:1910.14278.
• H. Ninomiya, K. Oka, I. Hase, K. Kawashima, H. Fujihisa, Y. Gotoh, S. Ishida, H. Ogino, A. Iyo, Y. Yoshida, H. Eisaki, "Superconductivity in a Scandium Borocarbide with a Layered Crystal Structure", arXiv:1910.13711.
• P.-F. Loos, B. Pradines, A. Scemama, E. Giner, J. Toulouse, "A Density-Based Basis-Set Incompleteness Correction for GW Methods", arXiv:1910.12238.
• K. Shirai, "Interpretation of the Formation Volume of Defects in Crystal Growth", arXiv:1910.10905.
• R. Yamada, T. Mohri, "Origin of the Phase Separation into B2 and L21 Ordered Phases in the X-Al-Ti (X: Fe, Co, and Ni) Alloys from the First-principles Cluster Variation Method", arXiv:1910.09660.
• F. A. Evangelista, G. K.-L. Chan, G. E. Scuseria, "Exact Parameterization of Fermionic Wave Functions via Unitary Coupled Cluster Theory", arXiv:1910.10130.
• Y. Yang, V. Gorelov, C. Pierleoni, D. M. Ceperley, M. Holzmann, "Electronic band gaps from Quantum Monte Carlo methods", arXiv:1910.07531.
• S. Kumar, Q. Xu, P. Suryanarayana, "On preconditioning the self-consistent field iteration in real-space Density Functional Theory", arXiv:1910.07071.
• K. Yamauchi, P. Barone, S. Picozzi, "Bulk Rashba Effect in Multiferroics: a theoretical prediction for BiCoO₃", arXiv:1910.06758.
• K. Tanaka, T. Hoshi, I. Mochizuki, T. Hanada, A. Ichimiya, T. Hyodo, "Development of data-analysis software for total-reflection high-energy positron diffraction (TRHEPD)", arXiv:1910.05743.
• A. Floris, I. Timrov, B. Himmetoglu, N. Marzari, S. de Gironcoli, M. Cococcioni, "Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials", arXiv:1910.06195.
• M. Hirayama, T. Tadano, Y. Nomura, R. Arita, "Materials design of dynamically stable d^9 layered nickelates", arXiv:1910.03974.
• P. M. Larsen, E. L. Pang, P. A. Parrilo, K. W. Jacobsen, "Minimum-Strain Symmetrization of Bravais Lattices", arXiv:1910.03433.
• G. A. Tritsaris, Y. Xie, A. M. Rush, S. Carr, M. Mattheakis, E. Kaxiras, "LAN -- A materials notation for 2D layered assemblies", arXiv:1910.03413.
• M. Nakhaee, S. A. Ketabi, F. M. Peeters, "Tight-Binding Studio: A Technical Software Package to Find the Parameters of Tight-Binding Hamiltonian", arXiv:1910.02917.
• T. Yamada, K. Hanzawa, "RKKY interactions of CeB₆ based on effective Wannier model", arXiv:1910.01267.
• T. Habe, "Spin-dependent refraction at the interface of lateral heterostructures of 2H-type transition-metal dichalcogenide monolayers", arXiv:1909.13401.
• H. Sakakibara, T. Kotani, M. Obata, T. Oda, "A finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method", arXiv:1909.12616.
• K. Yuge, "Universal Characterization of Hierarchical Ordering Tendency in High-Entropy Alloys from Configurational Geometry", arXiv:1909.11933.
• R. P. Day, B. Zwartsenberg, I. S. Elfimov, A. Damascelli, "Computational Framework for Angle-Resolved Photoemission Spectroscopy", arXiv:1909.12081.
• B. Ramberger, Z. Sukurma, T. Schäfer, G. Kresse, "RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods", arXiv:1909.07089.
• M. M. Schmitt, Y. Zhang, A. Mercy, P. Ghosez, "Reinvestigating Electronic-Structural Interplays in LaMnO₃ from Canonical Jahn-Teller Distortion Notations", arXiv:1909.06287.
• T. Ichibha, A. Benali, K. Hongo, R. Maezono, "Ti interstitial flows giving rutile TiO₂ reoxidation process enhanced in (001) surface", arXiv:1909.05625.
• S. Isogami, K. Masuda, Y. Miura, "Contributions of magnetic structure and nitrogen to perpendicular magnetocrystalline anisotropy in antiperovskite ε-Mn₄N", arXiv:1909.04308.
• Y. Nomura, M. Hirayama, T. Tadano, Y. Yoshimoto, K. Nakamura, R. Arita, "Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO₂", arXiv:1909.03942.
• R. Akashi, "Archetypical "push the band critical point" mechanism for peaking of the density of states in three-dimensional crystals: Theory and case study of cubic H₃S", arXiv:1909.02956.
• Y. Nagai, M. Okumura, K. Kobayashi, M. Shiga, "Self-learning Hybrid Monte Carlo: A First-principles Approach", arXiv:1909.02255.
• K. Nakano, R. Maezono, S. Sorella, "Speeding up the ab initio diffusion Monte Carlo by a smart lattice regularization", arXiv:1909.01589.
• M. Kaltak, G. Kresse, "Minimax Isometry Method", arXiv:1909.01740.
• F. Tran, J. Doumont, P. Blaha, M. A. L. Marques, S. Botti, A. P. Bartok, "On the calculation of the band gap of periodic solids with MGGA functionals using the total energy", arXiv:1909.00720.
• H. Sakakibara, H. Usui, K. Suzuki, T. Kotani, H. Aoki, K. Kuroki, "Model construction and a possibility of cuprate-like pairing in a new d9 nickelate superconductor (Nd,Sr)NiO₂", arXiv:1909.00060.
• S. Tillack, A. Gulans, C. Draxl, "Maximally localized Wannier functions within the (L)APW+LO method", arXiv:1908.11156.
• D. R. Gulevich, Y. V. Zhumagulov, A. V. Vagov, V. Perebeinos, "Nonadiabatic time-dependent density-functional theory at the cost of adiabatic local density approximation", arXiv:1908.10941.
• Y. Chen, Y. Xie, X. Yan, M. L. Cohen, S. Zhang, "Topological carbon materials: a new perspective", arXiv:1908.10108.
• T. Naito, D. Ohashi, H. Liang, "How to Improve Functionals in Density Functional Theory? ---Formalism and Benchmark Calculation---",

arXiv:1908.09063.
〔最初〕

• V. Wang, N. Xu, J.-C. Liu, G. Tang, W. T. Geng, "VASPKIT: A Pre- and Post-Processing Program for VASP code", arXiv:1908.08269.
• S. Mandal, N. N. Nair, "Speeding-up Ab Initio Molecular Dynamics with Hybrid Functionals using Adaptively Compressed Exchange Operator based Multiple Timestepping", arXiv:1908.08510.
• J. Li, M. Wallerberger, N. Chikano, C.-N. Yeh, E. Gull, H. Shinaoka, "Sparse sampling approach to efficient ab initio calculations at finite temperature", arXiv:1908.07575.
• J. Ishizuka, S. Sumita, A. Daido, Y. Yanase, "Insulator-metal transition and topological superconductivity in UTe₂ from a first-principles calculation", arXiv:1908.04004.
• T. Kosugi, Y. Matsushita, "Construction of Green's functions on a quantum computer: applications to molecular systems", arXiv:1908.03902.
• Y. Harashima, T. Fukazawa, T. Miyake, "Cerium as a possible stabilizer of ThMn₁₂-type iron-based compounds: A first-principles study", arXiv:1908.02926.
• M.-L. M. Tchenkoue, M. Penz, I. Theophilou, M. Ruggenthaler, A. Rubio, "Force Balance Approach for Advanced Approximations in Density Functional Theories", arXiv:1908.02733.
• D. R. Bowler, J. S. Baker, J. T. L. Poulton, S. Y. Mujahed, J. Lin, S. Yadav, Z. Raza, T. Miyazaki, "Highly accurate local basis sets for large-scale DFT calculations in CONQUEST", arXiv:1908.02707.
• T. Tsumuraya, H. Seo, T. Miyazaki, "First-principles study of charge ordered phase in κ-D₃(Cat-EDT-TTF/ST)₂: Stability of π-electron-deuterium coupled ordering in hydrogen-bonded molecular conductors", arXiv:1908.02580.
• S. Sakamoto, A. Fujimori, "Densities of states in Fe-doped III-V semiconductors: a first-principles study", arXiv:1908.02311.
• F. Tran, J. Doumont, L. Kalantari, A. W. Huran, M. A. L. Marques, P. Blaha, "Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions", arXiv:1908.01820.
• M.-O. Lenz, T. A. R. Purcell, D. Hicks, S. Curtarolo, M. Scheffler, C. Carbogno, "Constrained Geometry Relaxations in Materials Science", arXiv:1908.01610.
• C. Liu, J. Kloppenburg, X. Ren, H. Appel, Y. Kanai, V. Blum, "Ab Initio Bethe-Salpeter Equation Approach to Neutral Excitations in Molecules with Numeric Atom-Centered Orbitals", arXiv:1908.01431.
• Y. Wang, P. Wisesa, A. Balasubramanian, T. Mueller, "Algorithms for the Generation of Generalized Monkhorst-Pack Grids", arXiv:1907.13610.
• T. B. Prayitno, F. Ishii, "Carrier-induced Antisymmetric-symmetric Tendencies of Spin Stiffness in Zigzag Graphene Nanoribbons", arXiv:1907.12180.
• I. Errea, et al., "Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride", arXiv:1907.11916.
• S. Mandal, K. Haule, K. M. Rabe, D. Vanderbilt, "Systematic beyond-DFT study of binary transition metal oxides", arXiv:1907.10498.
• G. Pizzi, et al., "Wannier90 as a community code: new features and applications", arXiv:1907.09788.
• H. Kotegawa, et al., "Indication of Ferromagnetic Quantum Critical Point in Kondo Lattice CeRh₆Ge₄", arXiv:1907.09802.
• M. Lorke, P. Deak, T. Frauenheim, "Asymptotically correct screened exchange potential for semiconductors: A Koopman's compliant approach", arXiv:1907.08404.
• A. Terasawa, M. Matsumoto, T. Ozaki, Y. Gohda, "Efficient algorithm based on Liechtenstein method for computing exchange coupling constants using localized basis set", arXiv:1907.08341.
• V. Marinova, M. Salvalaglio, "Time-independent free energies from metadynamics via Mean Force Integration", arXiv:1907.08472.
• A. K. Mandia, B. Muralidharan, J.-H. Choi, S.-C. Lee, S. Bhattacharjee, "AMMCR: Ab-initio model for mobility and conductivity calculation by using Rode Algorithm", arXiv:1907.08005.
• D. Pashov, et al., "Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique", arXiv:1907.06021.
• T. Pope, W. Hofer, "Exact kinetic energy functional for general many-electron systems", arXiv:1907.06433.
• T. Mizoguchi, M. Maruyama, S. Okada, Y. Hatsugai, "Flat bands and higher-order topology in polymerized triptycene: Tight-binding analysis on decorated star lattices", arXiv:1907.06088.
• Y. Nakata, et al., "Dimensionality reduction and band quantization induced by potassium intercalation in 1T-HfTe₂", arXiv:1907.04962.
• A. Zen, J. G. Brandenburg, A. Michaelides, Dario Alfe, "A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: improving reproducibility and reducing the trial-wave-function bias", arXiv:1907.04432.
• T. Gake, Y. Kumagai, F. Oba, "Finite-size corrections for defect-mediated vertical transitions in supercell calculations", arXiv:1907.02380.
• M. Nishiwaki, H. Fujiwara, "Highly accurate prediction of material optical properties based on density functional theory", arXiv:1907.00556.
• S. A. Sato, A. Rubio, "Exact exchange-correlation potential of effectively interacting Kohn-Sham systems", arXiv:1907.00183.
• N. Singh, P. Elliott, J. K. Dewhurst, S. Sharma, "Coherent optical control of magnons: ab-initio predictions", arXiv:1906.12270.
• K. Kurematsu, M. Ochi, H. Usui, K. Kuroki, "First-principles study of LaOPbBiS₃ and its analogous compounds as thermoelectric materials", arXiv:1906.11505.
• U. Herath, P. Tavadze, X. He, E. Bousquet, S. Singh, F. Munoz, A. H. Romero, "PyProcar: A Python library for electronic structure pre/post-processing", arXiv:1906.11387.
• W. H. Sio, C. Verdi, S. Ponce, F. Giustino, "Polarons from first principles, without supercells", PhysRevLett.122.246403 (2019)[arXiv:1906.08402].
• T. Olsen, C. E. Patrick, J. E. Bates, A. Ruzsinszky, K. S. Thygesen, "Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels", arXiv:1906.07825.
• T. Nakamura, S. Souma, Z. Wang, K. Yamauchi, D. Takane, H. Oinuma, K. Nakayama, K. Horiba, H. Kumigashira, T. Oguchi, T. Takahashi, Y. Ando, T. Sato, "Evidence for bulk nodal loops and universality of Dirac-node arc surface states in ZrGeXc (Xc = S, Se, Te)", Phys. Rev. B 99, 245105 (2019)[arXiv:1906.07406].
• K. Sano, M. Seo, K. Nakamura, "Plasmon effect on the Coulomb pseudopotential μ∗ in the McMillan equation", arXiv:1906.07362.
• P. Ramos, M. Pavanello, "Static Correlation Density Functional Theory", arXiv:1906.06661.
• V. J. Härkönen, R. van Leeuwen, E. K. U. Gross, "Many-body Green's function theory of electrons and nuclei beyond Born-Oppenheimer approximation", arXiv:1906.06592.
• S. Mu, R. Olsen, B. Dutta, L. Lindsay, G. D. Samolyuk, T. Berlijn, E. D. Specht, K. Jin, H. Bei, T. Hickel, B. C. Larson, G. M. Stocks, "Unfolding the complexity of quasi-particle physics in disordered materials", arXiv:1906.04945.
• M. A. U. Absor, F. Ishii, "Intrinsic persistent spin helix state in two-dimensional group-IV monochalcogenide MX (M : Sn, Ge; X: S, Se, Te) monolayer", arXiv:1906.04337.
• T. Kobayashi, T. Gake, Y. Kumagai, F. Oba, Y. Matsushita, "Energetics and electronic structure of native point defects in α-Ga₂O₃", arXiv:1906.03765.
• S. Lucarini, J. Segurado, "DBFFT: A displacement based FFT approach for homogenization of the mechanical behavior", arXiv:1905.12725.
• L. Zhao, E. Neuscamman, "A Variational Formalism for Excited State Density Functional Theory", arXiv:1905.13346.
• H. Harfah, Y. Wicaksono, M. A. Majidi, K. Kusakabe, "Spin-Current Control by Induced Electric-Polarization Reversal in Ni/hBN/Ni: A Cross-Correlation Material", arXiv:1905.12252.
• T. J. Sjöstrand, K. Karlsson, F. Aryasetiawan, "Correlation Effects in Orbital Magnetism", arXiv:1905.11143.
• Y. Yang, Y. Kawazoe, "Adsorption and Diffusion of H Atoms on beta-PtO2 Surface: The Role of Nuclear Quantum Effects", arXiv:1905.09669.
• K. J. May, A. M. Kolpak, "Improved Description of Perovskite Oxide Crystal Structure and Electronic Properties using Self-Consistent Hubbard U Corrections from the ACBN0 Functional", arXiv:1905.08328.

〔最初〕

• V. T. N. Huyen, M. Suzuki, K. Yamauchi, T. Oguchi, "Topology analysis for anomalous Hall effect in the non-collinear antiferromagnetic states of Mn₃AN(A = Ni, Cu, Zn, Ga, Ge, Pd, In, Sn, Ir, Pt) ", arXiv:1905.07962.
• M. Khazaei, J. Wang, M. Estili, A. Ranjbar, S. Suehara, M. Arai, K. Esfarjani, S. Yunoki, "Novel MAB phases and insights into their exfoliation into 2D MBenes", arXiv:1905.07310.
• Y. Suzuki, K. Watanabe, "Excitons in two-dimensional atomic layer materials from time-dependent density functional theory", arXiv:1905.06884.
• H. Sawahata, N. Yamaguchi, F. Ishii, "Electric-field-induced Z2 topological phase transition in strained single bilayer Bi(111)", arXiv:1905.05944.
• H. Usui, K. Kuroki, "Hidden robust presence of a hole Fermi surface in a heavily electron doped iron based superconductor LaFe₂As₂", arXiv:1905.05488.
• S. Smidstrup, et al., "QuantumATK: An integrated platform of electronic and atomic-scale modelling tools", arXiv:1905.02794.
• L. Yang, P. Juhas, M. W. Terban, S. J. L. Billinge, "Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models", arXiv:1905.02677.
• N. Woods, P. Hasnip, M. Payne, "Computing the Self-Consistent Field in Kohn-Sham Density Functional Theory", arXiv:1905.02332.
• W. Jia, L.-W. Wang, L. Lin, "Parallel Transport Time-Dependent Density Functional Theory Calculations with Hybrid Functional on Summit", arXiv:1905.0134.
• D. Mejia-Rodriguez, S. B. Trickey, "Analysis of over-magnetization of elemental transition metal solids from the SCAN", arXiv:1905.01292.
• P. F. Baumeister, S. Tsukamoto, "Analytical PAW Projector Functions for Reduced Bandwidth Requirements", arXiv:1905.00480.
• M. Matsumoto, "LDA+DMFT study on the contrasting trend of magnetism in Ce(Cu_1−εAu_ε)₆ and Ce(Cu_1−εCo_ε)₅ (0≤ε≪1) in the vicinity of quantum criticality in f-d intermetallics", arXiv:1904.13160.
• S. Ghosh, A. S. Banerjee, P. Suryanarayana, "Symmetry-adapted real-space density functional theory for cylindrical geometries: application to large X (X=C, Si, Ge, Sn) nanotubes", arXiv:1904.13356.
• K. Bystrom, D. Broberg, S. Dwaraknath, K. A. Persson, M. Asta, "Pawpyseed: Perturbation-extrapolation band shifting corrections for point defect calculations", arXiv:1904.11572.
• Y. Fu, D. J. Singh, "Density Functional Methods for the Magnetism of Transition Metals: SCAN in Relation to Other Functionals", arXiv:1904.11825.
• M. Kim, G. J. Martyna, S. Ismail-Beigi, "Complex time, shredded propagator method for large-scale GW calculations", arXiv:1904.10512.
• P.-F. Loos, B. Pradines, A. Scemama, J. Toulouse, E. Giner, "A Density-Based Basis-Set Correction For Wave Function Theory", arXiv:1904.10913.
• J. Okabayashi, Y. Miura, T. Taniyama, "Strain-Induced Reversible Manipulation of Orbital Magnetic Moments in Ni/Cu Multilayers on Ferroelectric BaTiO₃", arXiv:1904.09719.
• H. Okumura, K. Sato, T. Kotani, "Spin wave dispersion of 3d ferromagnets based on QSGW calculations", arXiv:1904.09093.
• T. Inoshita, M. Hirayama, N. Hamada, H. Hosono, S. Murakami, "Topological semimetal phases manifested in transition-metal dichalcogenides intercalated with 3d metals", arXiv:1904.09074.
• K. R. Talley, et al., "COMBIgor: data analysis package for combinatorial materials science", arXiv:1904.07989.
• J. Lee, L. W. Bertels, M. Head-Gordon, "Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma", arXiv:1904.08093.
• C.-C. Lee, A. Fleurence, Y. Yamada-Takamura, T. Ozaki, "Hidden mechanism for realizing flat bands: Embedding Lieb, kagome, and checkerboard lattices in other structures", arXiv:1904.07048.
• T. Hoshi, T. Ogita, K. Ozaki, T. Terao, "An a posteriori verification method for generalized Hermitian eigenvalue problems in large-scale electronic state calculations", arXiv:1904.06461.
• T. Yamada, K. Hanzawa, "Derivation of RKKY Interaction between Multipole Moments in CeB₆ by the Effective Wannier Model based on the Bandstructure Calculation", arXiv:1904.06469.
• M. Fukuda, J. Zhang, Y.-T. Lee, T. Ozaki, "Structure map of AB₂ type 2D materials by high-throughput DFT calculations", arXiv:1904.06047.
• L. Fu, M. Kornbluth, Z. Cheng, C. A. Marianetti, "A group theoretical approach to computing phonons and their interactions", arXiv:1904.06341.
• S. Stephan, M. T. Horsch, J. Vrabec, H. Hasse, "MolMod: An open access database of force fields for molecular simulations of fluids", Molecular Simulation, 2019 [arXiv:1904.05206].
• J. M. Kahk, J. Lischner, "Accurate absolute core-electron binding energies of molecules, solids and surfaces from first-principles calculations", arXiv:1904.04823.
• Y.-T. Lee, T. Ozaki, "OpenMX Viewer: A web-based crystalline and molecular graphical user interface program", J. Mol. Graph. Model. 89, 192-198 (2019)[arXiv:1904.03992].
• T. B. Prayitno, F. Ishii, "First-principles Study of Spin-wave Excitations of 3d Transition Metals with Linear Combination of Pseudo-atomic Orbitals", arXiv:1904.02982.
• K. Yoshimi, J. Otsuki, Y. Motoyama, M. Ohzeki, H. Shinaoka, "SpM: Sparse modeling tool for analytic continuation of imaginary-time Green's function", arXiv:1904.02903.
• T. Ichibha, O. Srihakulung, G. Chao, A. T. Hanindriyo, L. Lawtrakul, K. Hongo, R. Maezono, "Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins", arXiv:1904.02503.
• Z.-F. Liu, F. H. da Jornada, S. G. Louie, J. B. Neaton, "Accelerating GW-Based Energy Level Alignment Calculations for Molecule-Metal Interfaces Using a Substrate Screening Approach", arXiv:1904.02012.
• M. Vanzini, A. Aouina, M. Panholzer, M. Gatti, L. Reining, "Recycling knowledge to explore materials: a connector theory approach", arXiv:1903.07930.
• R. Yamada, T. Mohri, "Application of Cluster Variation and Path Probability Methods to the Tetragonal-Cubic Phase Transition in ZrO₂", arXiv:1904.00407.
• H. Katow, Y. Miyamoto, "Ab initio approach to the lattice softening of an Al slab driven by collective electronic excitations after ultrashort laser pulse irradiation ", arXiv:1903.11831
• L. Leppert, T. Rangel, J. B. Neaton, "Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW", arXiv:1903.11376.
• S. Sakuragi, H. Kageshima, T. Sato, "Switching of magnetism via modifying phase shift of quantum-well states by tailoring the interface electronic structure", arXiv:1903.11404.
• R. Jinnouchi, J. Lahnsteiner, F. Karsai, G. Kresse, M. Bokdam, "Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on-the-fly with Bayesian inference", arXiv:1903.09613.
• T. Fukazawa, Y. Harashima, Z. Hou, T. Miyake, "Bayesian optimization of chemical composition: a comprehensive framework and its application to RFe₁₂-type magnet compounds", arXiv:1903.09385.
• D. Golez, M. Eckstein, P. Werner, "Multi-band non-equilibrium GW+EDMFT formalism for correlated insulators", arXiv:1903.08713
• S. Doi, M. Matsumoto, "Electronic Structure Calculations of CeRh₃B₂", arXiv:1903.08480.
• T. Rangel, M. D. Ben, D. Varsano, G. Antonius, F. Bruneval, F. H. da Jornada, M. J. van Setten, O. K. Orhan, D. D. O'Regan, A. Canning, A. Ferretti, A. Marini, G.-M. Rignanese, J. Deslippe, S. G. Louie, J. B. Neaton, "Reproducibility in G₀W₀ Calculations for Solids", arXiv:1903.06865.
• M. Kanzaki, "High-pressure phase relations in Zn2SiO4 system: A first-principles study", arXiv:1903.05339.
• D. C. Yost, Y. Yao, Y. Kanai, "Propagation of maximally localized Wannier functions in real-time TDDFT", arXiv:1903.05081.
• Y. Yao, D. C. Yost, Y. Kanai, "K-shell Core Electron Excitations in the Electronic Stopping of Protons in Water", arXiv:1903.03194.

〔最初〕

• Y. Zhang, J. Shi, "Density Functional Theory of Composite Fermions", Chin. Phys. Lett. 32, 037101 (2015) [arXiv:1903.03261].
• N. Uemura, K. Shirai, J. Kunstmann, E. A. Ekimov, Yu. B. Lebed, "Hydrogenation, dehydrogenation of α-tetragonal boron and its transition to δ-orthorhombic boron", arXiv:1903.02400.
• T. Nomoto, R. Arita, "Cluster multipole dynamics in non-collinear antiferromagnets", arXiv:1903.02259.
• M. Ochi, K. Kuroki, "Effective interaction for vanadium oxyhydrides Sr_n+1V_nO_2n+1H_n (n=1,∞): a constrained-RPA study", arXiv:1903.02222.
• J. Schmidt, C. L. Benavides-Riveros, M. A. L. Marques, "Reduced Density Matrix Functional Theory for Superconductors", arXiv:1903.01516.
• A. P. Bartok, J. R. Yates, "Regularized SCAN functional", arXiv:1903.01007.
• C. Flamant, G. Kolesov, E. Manousakis, E. Kaxiras, "Using imaginary-time time-dependent density functional theory for robust convergence of ground states", arXiv:1903.00766.
• K. Nawa, Y. Miura, "Ab-initio search for half-metallic Co-based full Heusler alloys: Linear-response-based DFT+U study", arXiv:1903.00180.
• M.-T. Suzuki, T. Nomoto, R. Arita, Y. Yanagi, S. Hayami, H. Kusunose, "Multipole expansion for magnetic structures: A generation scheme for symmetry-adapted orthonormal basis set in crystallographic point group", arXiv:1902.10819.
• A. Laestadius, E. I. Tellgren, M. Penz, M. Ruggenthaler, S. Kvaal, T. Helgaker, "Kohn-Sham theory with paramagnetic currents: compatibility and functional differentiability", arXiv:1902.09086.
• H. Yoon, S. W. Jang, J.-H. Sim, T. Kotani, M. J. Han, "Magnetic force theory combined with quasi-particle self-consistent GW method", arXiv:1902.08292.
• N. L. Nguyen, H. Ma, M. Govoni, F. Gygi, G. Galli, "A finite field approach to solving the Bethe Salpeter equation", arXiv:1902.07845.
• Y. Garniron, et al., "Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs", arXiv:1902.08154.
• D. R. Bowler, "Building bridges: matching density functional theory with experiment", arXiv:1902.07553.
• P. L. Silvestrelli, A. Ambrosetti, "Van der Waals Interactions in DFT using Wannier Functions without empirical parameters", arXiv:1902.07646.
• K. Ghosh, H. Ma, V. Gavini, G. Galli, "All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids", arXiv:1902.07377.
• K. Kitai, J. Guo, S. Ju, S. Tanaka, K. Tsuda, J. Shiomi, R. Tamura, "Expanding the horizon of automated metamaterials discovery via quantum annealing", arXiv:1902.06573.
• Z. Zhang, D.-B. Zhang, T. Sun, R. Wentzcovitch , "phq: a Fortran code to compute phonon quasiparticle properties and dispersions", arXiv:1902.06395.
• K. Sugii, Y. Imai, M. Shimozawa, M. Ikhlas, N. Kiyohara, T. Tomita, M. Suzuki, T. Koretsune, R. Arita, S. Nakatsuji, M. Yamashita, "Anomalous thermal Hall effect in the topological antiferromagnetic state", arXiv:1902.06601.
• D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, M. Marsili, F. Paleari, A. Marrazzo, G. Prandini, P. Bonfà, M.O. Atambo, F. Affinito, M. Palummo, A. Molina-Sánchez, C. Hogan, M. Grüning, D. Varsano, A. Marini, "Many-body perturbation theory calculations using the yambo code", arXiv:1902.03837.
• J. C. A. Prentice, R. Maezono, R. J. Needs, "First-principles anharmonic vibrational study of the structure of calcium silicate perovskite under lower mantle conditions", Physical Review B 99, 064101 (2019)[arXiv:1902.03828].
• M. Ochi, K. Kuroki, "Comparative first-principles study of antiperovskite oxides and nitrides as thermoelectric material: multiple Dirac cones, low-dimensional band dispersion, and high valley degeneracy", arXiv:1902.03424.
• W. S. Morgan, J. E. Christensen, P. K. Hamilton, J. J. Jorgensen, B. J. Campbell, G. L. W. Hart, R. W. Forcade, "Generalized Regular k-point Grid Generation On The Fly", arXiv:1902.03257.
• T. Tadano, Y. Nomura, M. Imada, "Ab initio derivation of effective Hamiltonian for La₂CuO₄/La_1.55Sr_0.45CuO₄ heterostructure", arXiv:1902.03743.
• M. Kadek, M. Repisky, K. Ruud, "All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions", arXiv:1902.02828.
• S. V. Levchenko, M. Scheffler, "Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations", arXiv:1902.02521.
• T. Kameda, F. Liu, S. Dutta, K. Wakabayashi, "Topological Edge States Induced by Zak's Phase in A3B Monolayers", arXiv:1902.02485.
• C. J. Pickard, "Hyperspatial optimisation of structures", arXiv:1902.02232.
• T. J. Sjöstrand, F. Nilsson, C. Friedrich, F. Aryasetiawan, "Position Representation of Effective Electron-Electron Interactions in Solids", arXiv:1902.01176.
• J. D. Gouveia, J. Coutinho, "Can we rely on hybrid-DFT energies of solid-state problems with local-DFT geometries?", arXiv:1902.00281.
• V. Olevano, J. Toulouse, P. Schuck, "A formally exact one-frequency-only Bethe-Salpeter equation. Similarities and differences between GW +BSE and self-consistent RPA", arXiv:1812.08421.
• M. Matsumoto, "Anisotropic ferromagnetism and structure stability in 4f-3d intermetallics: ab initio structure optimization and magnetic anisotropy for RCo₅ (R=Ce, La, and Y) ", arXiv:1901.11498.
• M. Matsumoto, M. Ito, N. Sakuma, M. Yano, T. Shoji, H. Akai, "Optimal uni-axial ferromagnetism in (La,Ce)₂Fe₁₄B for permanent magnets", arXiv:1901.10119.

---

最初

てっぺん

Copyright © 2005-2024

---