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Application of a Self-Consistent Scheme Including Exchange and Correlation Effects to Atoms
Abstract
Self-consistent schemes including approximations to exchange and correlation proposed by Kohn and Sham are applied to computing atomic energies and densities. These quantities, with and without the correlation correction, are obtained and compared with the results of calculations using the Slater exchange hole or the Hartree-Fock method and with experimental values. The present method, without correlation, gives slightly better results for energies and substantially better results for densities than Slater's method. This was anticipated in the general theory. The correlation corrections of the present scheme are not very good, presumably because the electronic density in atoms has too rapid a spatial variation.
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Cited by
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
Internal conversion tables part I: K-, L-, M-shell conversion coefficients for Z=30 to Z=103
Hager, R. S., & Seltzer, E. C. (1968) · Nuclear Data Sheets. Section A · doi:10.1016/s0550-306x(68)80002-3 · Cited by 1,381
Metadata
- Authors
- Tong, B. Y., & Sham, L. J.
- Venue
- Physical Review
- Publisher
- American Physical Society (APS)
- Published
- 1966-04-08
- Volume
- 144
- Issue
- 1
- Pages
- 1-4
- ISSN
- 0031-899X (ISSN-L)
- OpenAlex
- W2071827078
- Cited by
- 291
- References
- 0
- FWCI
- 7.63
- Type
- journal article
- Language
- en
- Open access
- closed
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- Tong, B. Y., & Sham, L. J. (1966). Application of a Self-Consistent Scheme Including Exchange and Correlation Effects to Atoms. Physical Review. https://doi.org/10.1103/physrev.144.1
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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).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
