2 records found.
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
- Article
- Creator
-
Takao Tsumuraya
;
Tsuyoshi Miyazaki
;
Hitoshi Seo
- Keyword
- First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems
- Date published
- 2024-12-15
- Updated at
- 2024-11-21 16:30:38 +0900
[Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules
- Magazine
- Collection
- Research Highlights
- Creator
- International Center for Materials Nanoarchitectonics (WPI-MANA)
- Keyword
- Density Functional Theory, First-principles calculations, Molecular Dynamics Simulations, Linear-scaling method or O(N) method, Computational Materials Science
- Date published
- 2015-03-27
- Updated at
- 2023-12-25 00:30:18 +0900