DENSITY APPROXIMATION TO THE AVERAGE HARTREE-FOCK EXCHANGE POTENTIAL FOR ATOMS

Authors
GRITSENKO OV RUBIO A BALBAS LC ALONSO JA
Citation
Ov. Gritsenko et al., DENSITY APPROXIMATION TO THE AVERAGE HARTREE-FOCK EXCHANGE POTENTIAL FOR ATOMS, Proceedings of the Indian Academy of Sciences. Chemical sciences, 106(2), 1994, pp. 91-102
Citations number
30
Categorie Soggetti
Chemistry
Journal title
Proceedings of the Indian Academy of Sciences. Chemical sciences → ACNP
ISSN journal
02534134
Volume
106
Issue
2
Year of publication
1994
Pages
91 - 102
Database
ISI
SICI code
0253-4134(1994)106:2<91:DATTAH>2.0.ZU;2-O
Abstract
A non-local density-based approximation to the average Hartree-Fock (H F) exchange potential is developed. The new potential is formulated wi thin the spin-dependent version of the weighted density approximation, and is based on a novel form of the (exchange-only) pair-correlation function for electrons in finite systems. The results for total energi es and one-electron orbital energies of atoms are reasonably accurate in comparison with those obtained using the exact average HF potential , or the exact orbital-dependent HF potential.