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Exact Kohn-Sham scheme based on perturbation theory
Abstract
An exact formal Kohn-Sham scheme is derived with the help of perturbation theory. Through the introduction of a basis set this Kohn-Sham scheme can be used to perform, in principle, exact Kohn-Sham calculations. As a demonstration, only zeroth- and first-order terms in the underlying perturbation theory are considered. As a result an exact basis set ``exchange-only'' method is obtained. The presented perturbation theory expansions of the exchange-correlation energy and potential may serve as a starting point for the development of new approximate exchange-correlation functionals based on Kohn-Sham orbitals and eigenvalues and may be used to check conventional exchange-correlation functionals. The formal structures of the ab initio and the introduced density-functional treatment of electronic systems are compared.
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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
Cited by
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Semiempirical hybrid density functional with perturbative second-order correlation
Grimme, S. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2148954 · Cited by 3,385
Lany, S., & Zunger, A. (2008) · Physical Review B · doi:10.1103/physrevb.78.235104 · Cited by 1,257
Schwabe, T., & Grimme, S. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b608478h · Cited by 608
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
Perdew, J. P., Tao, J., Staroverov, V. N., & Scuseria, G. E. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1665298 · Cited by 567
Metadata
- Authors
- Görling, A., & Levy, M.
- Venue
- Physical Review A
- Publisher
- American Physical Society (APS)
- Published
- 1994-07-01
- Volume
- 50
- Issue
- 1
- Pages
- 196-204
- ISSN
- 0556-2791 (ISSN-L)
- 1050-2947
- 1094-1622
- OpenAlex
- W2093779539
- Cited by
- 566
- References
- 1
- FWCI
- 5.13
- Type
- journal article
- Language
- en
- Open access
- closed
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- Görling, A., & Levy, M. (1994). Exact Kohn-Sham scheme based on perturbation theory. Physical Review A. https://doi.org/10.1103/physreva.50.196
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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