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Fractional occupations and density-functional energies and forces
Abstract
The explicit inclusion of fractional occupation numbers in density-functional calculations is shown to require an additional term to make the energy functional variational. The contribution from this term to the density-functional force exactly cancels the correction term depending on changes in the occupation number. For occupation numbers obeying a Fermi distribution, the resulting functional is identical in form to the grand potential; other choices for the form of the occupation numbers will result in different functionals. These terms, although numerically small, should be included in practical calculations that allow for fractional occupation numbers.
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Citations
Cited by
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Wang, X., Yang, Y., Diao, L., Tang, Y., He, F., Liu, E., He, C., Shi, C., Li, J., Sha, J., et al. (2018) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.8b11688 · Cited by 209
Liu, F., Duan, C., & Kulik, H. J. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c02288 · Cited by 58
Metadata
- Authors
- Weinert, M., & Davenport, J. W.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1992-06-15
- Volume
- 45
- Issue
- 23
- Pages
- 13709-13712
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2076059435
- Cited by
- 313
- References
- 0
- FWCI
- 3.68
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Fractional occupations and density-functional energies and forces. https://app.cochat.ai/papers/10.1103/physrevb.45.13709
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- Weinert, M., & Davenport, J. W. (1992). Fractional occupations and density-functional energies and forces. Physical Review B. https://doi.org/10.1103/physrevb.45.13709
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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