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Numerical tests of a local exchange potential for atomic systems

✍ Scribed by Philip W. Payne; F.G. Fujiwara

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
267 KB
Volume
67
Category
Article
ISSN
0009-2614

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✦ Synopsis

Berrondo and Goscinski have proposed a functional dependence of the exchange energy kernel on the electron density. Their approximate exchange energy kernel is compared with the exact exchange energy kernel obtained from Hartree-Fock wavefunctions for neon, argon, and zinc. The Berrondo-Goscinski functional is asymptotically accurate beyond the outermost maximum of the radial distribution function, but serious divergences occur in the core.

πŸ“œ SIMILAR VOLUMES

Local exchange potential for atomic syst
Local exchange potential for atomic systems
✍ M. Berrondo; O. Goscinski πŸ“‚ Article πŸ“… 1979 πŸ› Elsevier Science 🌐 English βš– 272 KB

An approtimate tocal potential for the ewhanse term is found for atomic systems. A functioxul form for the density mtrix as a rezl exponential is assumed, in order to account for the nuclear attraction. The potential is obtained its the functionzl derivative of the excharige energy, imposing the ide