Published September 1, 1992 | Version v1
Journal article

Quantities Ts[n] and Tc[n] in density-functional theory

  • 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