EXTENSION OF THE LOCAL-SPIN-DENSITY EXCHANGE-CORRELATION APPROXIMATION TO MULTIPLET STATES

Authors
BECKE AD SAVIN A STOLL H
Citation
Ad. Becke et al., EXTENSION OF THE LOCAL-SPIN-DENSITY EXCHANGE-CORRELATION APPROXIMATION TO MULTIPLET STATES, Theoretica Chimica Acta, 91(3-4), 1995, pp. 147-156
Citations number
16
Categorie Soggetti
Chemistry Physical
Journal title
Theoretica Chimica Acta → ACNP
ISSN journal
00405744
Volume
91
Issue
3-4
Year of publication
1995
Pages
147 - 156
Database
ISI
SICI code
0040-5744(1995)91:3-4<147:EOTLEA>2.0.ZU;2-U
Abstract
We investigate a simple generalization of the local-spin-density excha nge-correlation approximation of density-functional theory from single to multi-determinantal states. The method is explicitly spin independ ent and trivially preserves multiplet spin degeneracies. Tests on mult iplet splittings in a variety of low-lying configurations of first-row atoms and ions are presented.