EXACT TREATMENT OF EXCHANGE IN KOHN-SHAM BAND-STRUCTURE SCHEMES

Authors
Citation
A. Gorling, EXACT TREATMENT OF EXCHANGE IN KOHN-SHAM BAND-STRUCTURE SCHEMES, Physical review. B, Condensed matter, 53(11), 1996, pp. 7024-7029
Citations number
23
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
53
Issue
11
Year of publication
1996
Pages
7024 - 7029
Database
ISI
SICI code
0163-1829(1996)53:11<7024:ETOEIK>2.0.ZU;2-#
Abstract
A Kohn-Sham (KS) scheme for solids treating exchange exactly is introd uced. The scheme emerges from a recently introduced exact formal KS pr ocedure [A. Gorling and M. Levy, Phys. Rev. A 50, 196 (1994)]. The exa ct density-functional exchange potential is obtained in terms of its F ourier components. The method can easily be implemented on the basis o f existing Hartree-Fock schemes for solids employing plane waves as ba sis sets.