Published September 1, 1992
| Version v1
Journal article
Quantities Ts[n] and Tc[n] in density-functional theory
Creators
- 1. Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599 (United States)
Description
Levy's constrained-search procedure [Proc. Natl. Acad. Sci. U.S, North 76, 6062 (1979)] is employed to show how to determine Kohn-Sham and Hartree-Fock-Kohn-Sham orbitals and kinetic energies Ts and Tc, for the two-electron, four-electron, and the general case starting from the electron density. Numerical results are presented for the species H- through F7+ and the atom Be. The Pauli potential is also determined for Be. The small differences among Kohn-Sham, Hartree-Fock, and Hartree-Fock-Kohn-Sham orbitals suggest that determination of Kohn-Sham orbitals from the density in this way is an attractive procedure for getting an orbital description from an electron density
Additional details
Publishing Information
- Journal Title
- Physical Review. A
- Journal Volume
- 46
- Journal Issue
- 5
- Journal Page Range
- p. 2337-2343.
- ISSN
- 1050-2947
- CODEN
- PLRAAN
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 24020993
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ATOMS; BERYLLIUM; EIGENVALUES; ELECTRONIC STRUCTURE; GROUND STATES; HYDROGEN IONS 1 MINUS
- Descriptors DEC
- ALKALINE EARTH METALS; ANIONS; CHARGED PARTICLES; ELEMENTS; ENERGY LEVELS; HYDROGEN IONS; IONS; METALS