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.
Keywords
Kohn–Sham equationsPhysicsPerturbation theory (quantum mechanics)Eigenvalues and eigenvectorsAtomic orbitalBasis setDensity functional theoryPerturbation (astronomy)Quantum mechanicsExact solutions in general relativity
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Publication Info
- Year
- 1994
- Type
- article
- Volume
- 50
- Issue
- 1
- Pages
- 196-204
- Citations
- 558
- Access
- Closed
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Cite This
Andreas Görling,
Mel Levy
(1994).
Exact Kohn-Sham scheme based on perturbation theory.
Physical Review A
, 50
(1)
, 196-204.
https://doi.org/10.1103/physreva.50.196
Identifiers
- DOI
- 10.1103/physreva.50.196