Irimia, Marinela, Wang, Yu, Fei, Yifan, Knowles, Peter J.  ORCID: https://orcid.org/0000-0003-4657-6331 and Wang, Jian
2025.
Band structure from the reduced density-matrix functional theory: application to Si and diamond [Letter].
Journal of Chemical Theory and Computation
10.1021/acs.jctc.5c01266
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Official URL: https://doi.org/10.1021/acs.jctc.5c01266
Abstract
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 Xα model.
| Item Type: | Article |
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| Date Type: | Published Online |
| Status: | In Press |
| Schools: | Schools > Chemistry |
| Additional Information: | RRS applied 18/11/2025 AB |
| Publisher: | American Chemical Society |
| ISSN: | 1549-9618 |
| Date of First Compliant Deposit: | 18 November 2025 |
| Date of Acceptance: | 3 November 2025 |
| Last Modified: | 18 Nov 2025 12:15 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/182429 |
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