Quantities T sub s ( n ) and T sub c ( n ) in density-functional theory

Journal Article · Tue Sep 01 04:00:00 EDT 1992 · Physical Review A. General Physics; (United States)

DOI:https://doi.org/10.1103/PhysRevA.46.2337· OSTI ID:7082498

Zhao, Q; Parr, R G ^[1]

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1. Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599 (United States)

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 {ital T}{sub {ital s}} and {ital T}{sub {ital c}}, for the two-electron, four-electron, and the general case starting from the electron density. Numerical results are presented for the species H{sup {minus}} through {ital F}{sup 7+} 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.

• OSTI ID: 7082498
• Journal Information: Physical Review A. General Physics; (United States), Journal Name: Physical Review A. General Physics; (United States) Vol. 46:5; ISSN 1050-2947; ISSN PLRAA
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ALKALINE EARTH METALS
ANIONS
ATOMS
BERYLLIUM
CHARGED PARTICLES
EIGENVALUES
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
GROUND STATES
HYDROGEN IONS
HYDROGEN IONS 1 MINUS
IONS
METALS