Band Structure from the Reduced Density-Matrix Functional Theory: Application to Si and Diamond
The band structure from the reduced density-matrix functional theory with an entropic functional for correlation has a simple mathematical structure following the Fermi-Dirac distribution, which accommodates a band gap according to the occupation numbers of the lowest conduction band and the highest valence band. Calculations are demonstrated for Si and diamond with the exchange energy approximated using the X<sub>α</sub> model.
Authors
- Marinela Irimia
- Jian Wang (ORCID: https://orcid.org/0000-0002-4631-2363)
- Yu Wang (ORCID: https://orcid.org/0000-0002-6318-0446)
- Peter J. Knowles (ORCID: https://orcid.org/0000-0003-4657-6331)
- Yifan Fei (ORCID: https://orcid.org/0000-0002-9704-707X)
Institutions
- Huzhou Normal University (CN)
- Jiaxing University (CN)
- Cardiff University (GB)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2025-11-05
- DOI
- https://doi.org/10.1021/acs.jctc.5c01266
- Citations
- 1
- Primary Topic
- Advanced Physical and Chemical Molecular Interactions
- Type
- article
- Field-Weighted Citation Impact
- 1.75