UNIVERSAL DENSITY-FUNCTIONAL APPROACH TO THE CALCULATION OF CORRELATION ENERGIES OF ATOMS

Citation
Sk. Ghosh et al., UNIVERSAL DENSITY-FUNCTIONAL APPROACH TO THE CALCULATION OF CORRELATION ENERGIES OF ATOMS, International journal of quantum chemistry, 62(5), 1997, pp. 461-465
Citations number
20
Categorie Soggetti
Chemistry Physical
ISSN journal
00207608
Volume
62
Issue
5
Year of publication
1997
Pages
461 - 465
Database
ISI
SICI code
0020-7608(1997)62:5<461:UDATTC>2.0.ZU;2-O
Abstract
A new local density functional approach for the calculation of correla tion energies of many-electron atomic systems is proposed by using the exact results for the correlation energy of a two-electron system bou nd by a harmonic oscillator external potential. This is motivated by t he fact that the correlation energy is a universal functional of the e lectron density, and the form of this functional is independent of the external potential. The calculated numerical results for the correlat ion energies show very good agreement with the standard values reporte d in the literature. (C) 1997 John Wiley & Sons, Inc.