Papers - KAWAMURA Mitsuaki

Benchmark of density functional theory for superconductors in elemental materials

Kawamura, M; Hizume, Y; Ozaki, T

PHYSICAL REVIEW B   101 ( 13 )   2020.4  [Reviewed]

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FermiSurfer: Fermi-surface viewer providing multiple representation schemes

Kawamura, M

COMPUTER PHYSICS COMMUNICATIONS   239   197 - 203   2019.6  [Reviewed]

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Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Giannozzi, P; Andreussi, O; Brumme, T; Bunau, O; Nardelli, MB; Calandra, M; Car, R; Cavazzoni, C; C … Show more authors

JOURNAL OF PHYSICS-CONDENSED MATTER   29 ( 46 )   2017.11  [Reviewed]

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Superconductivity in o-MAX phases

Keivanloo, M; Sandoghchi, M; Mohammadizadeh, MR; Kawamura, M; Raebiger, H; Hongo, K; Maezono, R; Kh … Show more authors

NANOSCALE   17 ( 9 )   5341 - 5349   2025.2

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Topological electronic structure and transport properties of the distorted rutile-type WO₂

Muramatsu, Y; Hirai, D; Kawamura, M; Minami, S; Ikeda, Y; Shimada, T; Kojima, K; Katayama, N; Taken … Show more authors

APL MATERIALS   13 ( 1 )   2025.1  [Reviewed]

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Update of ℋΦ: Newly added functions and methods in versions 2 and 3

Ido, K; Kawamura, M; Motoyama, Y; Yoshimi, K; Yamaji, Y; Todo, S; Kawashima, N; Misawa, T

COMPUTER PHYSICS COMMUNICATIONS   298   2024.5  [Reviewed]

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Hydrogen-induced Sulfur Vacancies on the MoS₂ Basal Plane Studied by Ambient Pressure XPS and DFT Calculations

Ozaki, F; Tanaka, S; Choi, Y; Osada, W; Mukai, K; Kawamura, M; Fukuda, M; Horio, M; Koitaya, T; Yam … Show more authors

CHEMPHYSCHEM   24 ( 22 )   2023.11  [Reviewed]

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Superlattice MAX Phases with A-Layers Reconstructed into 0D-Clusters, 1D-Chains, and 2D-Lattices

Khazaei, M; Bae, S; Khaledialidusti, R; Ranjbar, A; Komsa, HP; Khazaei, S; Bagheri, M; Wang, V; Moc … Show more authors

JOURNAL OF PHYSICAL CHEMISTRY C   127 ( 30 )   14906 - 14913   2023.7

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Superconductivity at 12 K in La₂IOs₂: A 5d metal with osmium honeycomb layer

Ishikawa, H; Yajima, T; Nishio-Hamane, D; Imajo, S; Kindo, K; Kawamura, M

PHYSICAL REVIEW MATERIALS   7 ( 5 )   2023.5  [Reviewed]

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Cloud Data Acquisition from Shared-Use Facilities in A University-Scale Laboratory Information Management System

Hanai, M; Kawamura, M; Ishikawa, R; Suzumura, T; Taura, K

16TH IEEE/ACM INTERNATIONAL CONFERENCE ON UTILITY AND CLOUD COMPUTING, UCC 2023   2023  [Reviewed]

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Prediction of quaternary hydrides based on densest ternary sphere packings

Koshoji, R; Fukuda, M; Kawamura, M; Ozaki, T

PHYSICAL REVIEW MATERIALS   6 ( 11 )   2022.11  [Reviewed]

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Linear Trimer Molecule Formation by Three-Center-Four-Electron Bonding in a Crystalline Solid RuP

Hirai, D; Kojima, K; Katayama, N; Kawamura, M; Nishio-Hamane, D; Hiroi, Z

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   144 ( 39 )   17857 - 17864   2022.10  [Reviewed]

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Elucidation of the atomic-scale processes of dissociative adsorption and spillover of hydrogen on the single atom alloy catalyst Pd/Cu(111)

Osada, W; Tanaka, S; Mukai, K; Kawamura, M; Choi, Y; Ozaki, F; Ozaki, T; Yoshinobu, J

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   24 ( 36 )   21705 - 21713   2022.9  [Reviewed]

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GdV₆Sn₆: A Multi-carrier Metal with Non-magnetic 3d-electron Kagome Bands and 4f-electron Magnetism

Ishikawa, H; Yajima, T; Kawamura, M; Mitamura, H; Kindo, K

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   90 ( 12 )   2021.12  [Reviewed]

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Scaling law for Rashba-type spin splitting in quantum-well films

Noguchi, R; Kuroda, K; Kawamura, M; Yaji, K; Harasawa, A; Iimori, T; Shin, S; Komori, F; Ozaki, T; … Show more authors

PHYSICAL REVIEW B   104 ( 18 )   2021.11  [Reviewed]

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Methods for constructing parameter-dependent flat-band lattices

Ogata, T; Kawamura, M; Ozaki, T

PHYSICAL REVIEW B   103 ( 20 )   2021.5  [Reviewed]

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DCore: Integrated DMFT software for correlated electrons

Shinaoka, H; Otsuki, J; Kawamura, M; Takemori, N; Yoshimi, K

SCIPOST PHYSICS   10 ( 5 )   2021.5  [Reviewed]

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The Simplest Model for Doped Poly(3,4-ethylenedioxythiophene) (PEDOT): Single-crystalline EDOT Dimer Radical Cation Salts

Kameyama, R; Fujino, T; Dekura, S; Kawamura, M; Ozaki, T; Mori, H

CHEMISTRY-A EUROPEAN JOURNAL   27 ( 22 )   6696 - 6700   2021.4  [Reviewed]

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Diverse densest binary sphere packings and phase diagram

Koshoji, R; Kawamura, M; Fukuda, M; Ozaki, T

PHYSICAL REVIEW E   103 ( 2 )   2021.2

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Kω— Open-source library for the shifted Krylov subspace method of the form (zI−H)x=b

星 健夫

Computer Physics Communications   258   107536   2021.1  [Reviewed]

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We develop Kω, an open-source linear algebra library for the shifted Krylov subspace methods. The methods solve a set of shifted linear equations (zkI−H)x(k)=b(k=0,1,2,…) for a given matrix H and a vector b, simultaneously. The leading order of the operational cost is the same as that for a single equation. The shift invariance of the Krylov subspace is the mathematical foundation of the shifted Krylov subspace methods. Applications in materials science are presented to demonstrate the advantages of the algorithm over the standard Krylov subspace methods such as the Lanczos method. We introduce benchmark calculations of (i) an excited (optical) spectrum and (ii) intermediate eigenvalues by the contour integral on the complex plane. In combination with the quantum lattice solver HΦ, Kω can realize parallel computation of excitation spectra and intermediate eigenvalues for various quantum lattice models.

Effect of spin fluctuations on superconductivity in V and Nb: A first-principles study

Tsutsumi, K; Hizume, Y; Kawamura, M; Akashi, R; Tsuneyuki, S

PHYSICAL REVIEW B   102 ( 21 )   2020.12  [Reviewed]

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RESPACK: An ab initio tool for derivation of effective low-energy model of material

中村 和磨, Yoshimoto Yoshihide, Nomura Yusuke, Tadano Terumasa, Kawamura Mitsuaki, Kosugi Taichi, … Show more authors

Computer Physics Communications   261   107781-1 - 107781-20   2020.12  [Reviewed]

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RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related optical properties, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band-calculation code using norm-conserving pseudopotentials with plane-wave basis sets. Automatic generation scripts that convert the band-structure results to the RESPACK inputs are prepared for xTAPP and Quantum ESPRESSO. An input file for specifying the RESPACK calculation conditions is designed pursuing simplicity and is given in the Fortran namelist format. RESPACK supports hybrid parallelization using OpenMP and MPI and can treat large systems including a few hundred atoms in the calculation cell.

Vapochromism induced by intermolecular electron transfer coupled with hydrogen-bond formation in zinc dithiolene complex

Yokomori, S; Dekura, S; Fujino, T; Kawamura, M; Ozaki, T; Mori, H

JOURNAL OF MATERIALS CHEMISTRY C   8 ( 42 )   14939 - 14947   2020.11  [Reviewed]

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Anisotropic Triangular Lattice Realized in Rhenium Oxychlorides A₃ReO₅Cl₂ (A = Ba, Sr)

Hirai, D; Yajima, T; Nawa, K; Kawamura, M; Hiroi, Z

INORGANIC CHEMISTRY   59 ( 14 )   10025 - 10033   2020.7  [Reviewed]

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Possible Kitaev Quantum Spin Liquid State in 2D Materials with S=3/2

Xu, CS; Feng, JS; Kawamura, M; Yamaji, Y; Nahas, Y; Prokhorenko, S; Qi, Y; Xiang, HJ; Bellaiche, L

PHYSICAL REVIEW LETTERS   124 ( 8 )   2020.2  [Reviewed]

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Lattice dynamics in FeSe via inelastic x-ray scattering and first-principles calculations

Murai, N; Fukuda, T; Nakajima, M; Kawamura, M; Ishikawa, D; Tajima, S; Baron, AQR

PHYSICAL REVIEW B   101 ( 3 )   2020.1  [Reviewed]

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Microscopic characterization of the superconducting gap function in Sn_1-xIn_xTe

Nomoto, T; Kawamura, M; Koretsune, T; Arita, R; Machida, T; Hanaguri, T; Kriener, M; Taguchi, Y; To … Show more authors

PHYSICAL REVIEW B   101 ( 1 )   2020.1  [Reviewed]

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One-dimensionalization by Geometrical Frustration in the Anisotropic Triangular Lattice of the 5d Quantum Antiferromagnet Ca₃ReO₅Cl₂

Hirai, D; Nawa, K; Kawamura, M; Misawa, T; Hiroi, Z

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   88 ( 4 )   2019.4  [Reviewed]

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mVMC-Open-source software for many-variable variational Monte Carlo method

Misawa, T; Morita, S; Yoshimi, K; Kawamura, M; Motoyama, Y; Ido, K; Ohgoe, T; Imada, M; Kato, T

COMPUTER PHYSICS COMMUNICATIONS   235   447 - 462   2019.2  [Reviewed]

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"Visible" 5d Orbital States in a Pleochroic Oxychloride

Hirai, D; Yajima, T; Nishio-Hamane, D; Kim, C; Akiyama, H; Kawamura, M; Misawa, T; Abe, N; Arima, T … Show more authors

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   139 ( 31 )   10784 - 10789   2017.8  [Reviewed]

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Quantum lattice model solver ℋΦ

Kawamura, M; Yoshimi, K; Misawa, T; Yamaji, Y; Todo, S; Kawashima, N

COMPUTER PHYSICS COMMUNICATIONS   217   180 - 192   2017.8  [Reviewed]

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Dirac Fermions in Borophene

Feng, BJ; Sugino, O; Liu, RY; Zhang, J; Yukawa, R; Kawamura, M; Iimori, T; Kim, H; Hasegawa, Y; Li, … Show more authors

PHYSICAL REVIEW LETTERS   118 ( 9 )   2017.3  [Reviewed]

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Anisotropic superconducting gaps in YNi₂B₂C: A first-principles investigation

Kawamura, M; Akashi, R; Tsuneyuki, S

PHYSICAL REVIEW B   95 ( 5 )   2017.2  [Reviewed]

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First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides

Akashi, R; Kawamura, M; Tsuneyuki, S; Nomura, Y; Arita, R

PHYSICAL REVIEW B   91 ( 22 )   2015.6  [Reviewed]

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Improved tetrahedron method for the Brillouin-zone integration applicable to response functions

Kawamura, M; Gohda, Y; Tsuneyuki, S

PHYSICAL REVIEW B   89 ( 9 )   2014.3  [Reviewed]

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