Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
- ジャーナル論文
- 著者
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;Masato Ohnishi (author) (この著者で検索);Tianqi Deng (author) (この著者で検索);Pol Torres (author) (この著者で検索);Zhihao Xu (author) (この著者で検索)Terumasa Tadano (author) (この著者で検索)
;
;Haoming Zhang (author) (この著者で検索);Wei Nong (author) (この著者で検索);Masatoshi Hanai (author) (この著者で検索);Zeyu Wang (author) (この著者で検索);Michimasa Morita (author) (この著者で検索);Zhiting Tian (author) (この著者で検索);Ming Hu (author) (この著者で検索);Xiulin Ruan (author) (この著者で検索);Ryo Yoshida (author) (この著者で検索);Toyotaro Suzumura (author) (この著者で検索);Lucas Lindsay (author) (この著者で検索);Alan J. H. McGaughey (author) (この著者で検索);Tengfei Luo (author) (この著者で検索);Kedar Hippalgaonkar (author) (この著者で検索)Junichiro Shiomi (author) (この著者で検索) - キーワード
- Thermal conductivity, Phonon, First-principles calculation
- 刊行年月日
- 2026-04-13
- 更新時刻
- 2026-05-12 08:46:56 +0900
Accurate screening of functional materials with machine-learning potential and transfer-learned regressions: Heusler alloy benchmark
- ジャーナル論文
- 著者
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Enda Xiao (author) (この著者で検索)
https://orcid.org/0000-0002-4372-1575
(unauthenticated)
;
Terumasa Tadano (author) (この著者で検索)
- キーワード
- Heusler alloys, Machine-learning potential, Transfer learning, First-principles calculation, Curie temperature, Magnetic anisotropy energy
- 刊行年月日
- 2026-02-19
- 更新時刻
- 2026-03-30 13:06:06 +0900
Input and Output Data for "Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles"
- データセット
- 著者
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;Terumasa Tadano (author) (この著者で検索)Shinji Tsuneyuki (author) (この著者で検索)
- キーワード
- Clathrates, First-principles calculation, Phonon, Lattice thermal conductivity
- 刊行年月日
- 2018-03-07
- 更新時刻
- 2026-08-19 16:57:17 +0900
Input and Output Data for "Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study"
- データセット
- 著者
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;Terumasa Tadano (author) (この著者で検索);Yoshihiro Gohda (author) (この著者で検索)Shinji Tsuneyuki (author) (この著者で検索)
- キーワード
- Clathrates, First-principles calculation, Phonon, Lattice thermal conductivity
- 刊行年月日
- 2015-03-04
- 更新時刻
- 2026-08-18 15:46:45 +0900
TOAST: Template Oriented Atomic Simulation Toolkit
- データセット
- 著者
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XU, Yibin (author) (この著者で検索)
;
ARAI, Masao (author) (この著者で検索)
- キーワード
- CompES-X, toolkit, First-principles calculation, atomic simulation
- 刊行年月日
- 2020-11-20
- 更新時刻
- 2022-10-03 01:26:50 +0900
First-principles prediction of supported metal nanoparticle structures based on Wulff–Winterbottom construction
- ジャーナル論文
- 著者
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;Miyu Onishi (author) (この著者で検索);Ayako Nakata (author) (この著者で検索)Hiromi Nakai (author) (この著者で検索)
- キーワード
- Metal nanoparticles, First-principles calculation, Wulff construction, Winterbottom construction, Surface energy
- 刊行年月日
- 2026-07-02
- 更新時刻
- 2026-07-09 08:30:12 +0900