Published September 1993
| Version v1
Journal article
Energy functionals in momentum space: Exchange energy, quantum corrections, and the Kohn-Sham scheme
Creators
- 1. Instytut Chemii Fizycznej Polskiej Akademii Nauk, ul. Kasprzaka 44/52, PL-01-224 Warszawa (Poland)
- 2. Sektion Physik, Universitaet Muenchen, Am Coulombwall 1, D-85748 Garching (Germany)
Description
We derive, to leading order, the momentum-space functionals of the exchange energy and of the quantum corrections to the electrostatic energy. The energy functionals thus refined are used to introduce a Kohn-Sham scheme for self-consistent momentum-space calculations. This scheme is applied to helium and beryllium. The results differ from those obtained in the standard Kohn-Sham scheme in configuration space. The total binding energies predicted by the momentum-space computation are somewhat better than those of the configuration-space method
Additional details
Publishing Information
- Journal Title
- Physical Review. A
- Journal Volume
- 48
- Journal Issue
- 3
- Journal Page Range
- p. 1893-1902.
- ISSN
- 1050-2947
- CODEN
- PLRAAN
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 25004539
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- BERYLLIUM; BINDING ENERGY; CALCULATION METHODS; CORRECTIONS; COULOMB FIELD; ELECTRONIC STRUCTURE; EXCHANGE INTERACTIONS; FUNCTIONALS; HELIUM; PERTURBATION THEORY; QUANTUM MECHANICS; USES
- Descriptors DEC
- ALKALINE EARTH METALS; ELECTRIC FIELDS; ELEMENTS; ENERGY; INTERACTIONS; MECHANICS; METALS; NONMETALS; RARE GASES