- First-principles calculations (4)
- Density Functional Theory (2)
- Born effective charges (1)
- Classical force fields (1)
- Computational Materials Science (1)
- Grain Boundary (1)
- Large-scale DFT (1)
- Linear-scaling method or O(N) method (1)
- Molecular Conductors (1)
- Molecular Dynamics Simulations (1)
4 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
-
;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
-
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
Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations
- ジャーナル論文
- 著者
-
;Shungo Arai (author) (この著者で検索);Koji Shimizu (author) (この著者で検索)Anh Khoa Augustin Lu (author) (この著者で検索)National Institute for Materials Science
;
;Hiroshi Masuda (author) (この著者で検索);Hidehiro Yoshida (author) (この著者で検索)Satoshi Watanabe (author) (この著者で検索)
- キーワード
- Born effective charges, First-principles calculations, Grain Boundary
- 刊行年月日
- 2025-08-23
- 更新時刻
- 2026-05-01 15:27:40 +0900
[Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules
- 雑誌
- コレクション
- Research Highlights
- 著者
-
International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Density Functional Theory, First-principles calculations, Molecular Dynamics Simulations, Linear-scaling method or O(N) method, Computational Materials Science
- 刊行年月日
- 2015-03-27
- 更新時刻
- 2023-12-25 00:30:18 +0900