Calculation of the defect kinetic energy in Kohn-Sham theory by means of local-scaling transformations

Journal Article · Wed Sep 01 04:00:00 EDT 1993 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.48.1937· OSTI ID:6242939

Ludena, E V; Lopez-Boada, R; Maldonado, J ^[1]; Koga, T ^[2]; Kryachko, E S ^[3]

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1. Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas, Apartado 21827, Caracas 1020-A (Venezuela)
2. Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 50 (Japan)
3. Bogolubov Institute for Theoretical Physics, 252130 Kiev 130 (Ukraine)

The kinetic-energy difference [Delta][ital T]=[ital T][minus][ital T][sub [ital s]][[rho][sub 0]] is calculated for the helium isoelectronic series and for the beryllium atom. [ital T][sub [ital s]][[rho][sub 0]] is in this case the kinetic energy corresponding to a noninteracting [ital N]-particle system which, however, has the same density [rho][sub 0] as the exact interacting system. These densities [rho][sub 0] were assumed in the present case to be well represented by those coming from the optimal Hylleraas-type expansions for the He isoelectronic series and by the Bunge-Esquivel 650-term configuration-interaction wave function for Be. The calculations are carried out by means of a constrained variational method based on local-scaling transformations. The connection between this approach and the one based on the Kohn-Sham equations is discussed.

• OSTI ID: 6242939
• Journal Information: Physical Review A; (United States), Journal Name: Physical Review A; (United States) Vol. 48:3; ISSN 1050-2947; ISSN PLRAAN
• 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
ATOMS
BERYLLIUM
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
FLUIDS
GASES
HELIUM
ISOELECTRONIC ATOMS
KINETIC ENERGY
METALS
NONMETALS
PERTURBATION THEORY
RARE GASES
SCALING LAWS
TRANSFORMATIONS