New KS method for molecules based on an exchange charge density generatingthe exact local KS exchange potential

Authors
Citation
A. Gorling, New KS method for molecules based on an exchange charge density generatingthe exact local KS exchange potential, PHYS REV L, 83(26), 1999, pp. 5459-5462
Citations number
22
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW LETTERS
ISSN journal
00319007 → ACNP
Volume
83
Issue
26
Year of publication
1999
Pages
5459 - 5462
Database
ISI
SICI code
0031-9007(199912)83:26<5459:NKMFMB>2.0.ZU;2-R
Abstract
A new an-electron Kohn-Sham method for molecules and clusters is introduced and applied. The local Kohn-Sham exchange potential and the exchange-energ y are treated exactly. The method yields high quality one-particle spectra. An exchange-correlation charge density which generates the exchange-correl ation potential is introduced. Tt may turn;out to beef great interpretative value. Within the new Kohn-Sham method the exchange part of this density i s constructed.