2 records found.
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
- Journal article
- Creator
-
Takao Tsumuraya (author) (Search by this author)
https://orcid.org/0000-0001-9063-9278
(unauthenticated)
;
Tsuyoshi Miyazaki (author) (Search by this author)
;
Hitoshi Seo (author) (Search by this author) - 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) (author) (Search by this author)National Institute for Materials Science
- 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