The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Tight-binding models and density-functional theory
Abstract
Semiempirical tight-binding models have been widely used but the details of their relationship to more fundamental theories have never been clear and so they have usually been treated as fitting and interpolation schemes rather than as quantitative calculational tools. In this paper, we show how simple tight-binding models can be understood as stationary approximations to self-consistent density-functional theory and give prescriptions for calculating all the required potentials and matrix elements. Some preliminary applications have given encouraging results.
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Citations
Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
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
Metadata
- Authors
- Foulkes, W. M. C., & Haydock, R.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1989-06-15
- Volume
- 39
- Issue
- 17
- Pages
- 12520-12536
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2107278155
- Cited by
- 683
- References
- 2
- FWCI
- 10.25
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
