2 件のレコードが見つかりました。
Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields
- ジャーナル論文
- 著者
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;Atsushi Tanaka (author) (この著者で検索);Atsuki Saito (author) (この著者で検索);Takashi Murata (author) (この著者で検索)Ayako Nakata (author) (この著者で検索)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
- 刊行年月日
- 2023-11-25
- 更新時刻
- 2024-03-05 16:30:21 +0900
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
- ジャーナル論文
- 著者
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Takao Tsumuraya (author) (この著者で検索)
https://orcid.org/0000-0001-9063-9278
(unauthenticated)
;
Tsuyoshi Miyazaki (author) (この著者で検索)
;
Hitoshi Seo (author) (この著者で検索) - キーワード
- First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems
- 刊行年月日
- 2024-12-15
- 更新時刻
- 2024-11-21 16:30:38 +0900