Abstract
In this work we analyze the properties of the exchange-correlation potential in the Kohn-Sham form of density-functional theory, which leads to requirements for approximate potentials. Fulfilment of these requirements is checked for existing gradient-corrected potentials. In order to examine the behavior of approximate potentials over all space we compare these potentials with exact Kohn-Sham potentials calculated from correlated densities using a newly developed iterative procedure. The main failures in the existing gradient-corrected potentials arise in the asymptotic region of the atom where these potentials decay too fast and at the atomic nucleus where the potentials exhibit a Coulomb-like singular behavior. We show that the main errors can be corrected by a simple potential in terms of the density and its gradients leading to considerably improved one-electron energies compared to the local-density approximation. For Be and Ne it is shown that the electron density is improved in the outer region.
Keywords
PhysicsWork (physics)Simple (philosophy)CoulombElectronStatistical physicsAtom (system on chip)Local-density approximationElectron densityDensity functional theorySpace (punctuation)Electric potentialQuantum mechanics
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Publication Info
- Year
- 1994
- Type
- article
- Volume
- 49
- Issue
- 4
- Pages
- 2421-2431
- Citations
- 1452
- Access
- Closed
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Cite This
Robert van Leeuwen,
Evert Jan Baerends
(1994).
Exchange-correlation potential with correct asymptotic behavior.
Physical Review A
, 49
(4)
, 2421-2431.
https://doi.org/10.1103/physreva.49.2421
Identifiers
- DOI
- 10.1103/physreva.49.2421