|
Title
|
|
|
|
Integral equation theory of the exchange potential, HOMO-LUMO properties, and sum rules for the exchange-correlation force
| |
|
Author
|
|
|
|
| |
|
Abstract
|
|
|
|
| Recently, a formally exact integral equation for the exchange potential V-x(r) has been presented by the authors. In the admittedly simplistic limit in which Slater-Kohn-Sham and Hartree-Fock determinants become equal, this integral equation reduces to that given by Della Sala and Gorling. Here, a proposal is made to relate, but now approximately, the formally exact equation for V-x(r) to HOMO-LUMO properties. The addition of a correlation contribution V-c(r) to V-x(r), the sum being the exchange-correlation potential V-xc(r), is finally considered, some exact properties and especially sum rules for the force -partial derivative V-xc/partial derivative r being the focus. |
| |
|
Language
|
|
|
|
English
| |
|
Source (journal)
|
|
|
|
Molecular physics. - London
| |
|
Publication
|
|
|
|
London
:
2005
| |
|
ISSN
|
|
|
|
0026-8976
| |
|
DOI
|
|
|
|
10.1080/00268970412331332970
| |
|
Volume/pages
|
|
|
|
103
:9
(2005)
, p. 1261-1270
| |
|
ISI
|
|
|
|
000228969700005
| |
|
Full text (Publisher's DOI)
|
|
|
|
| |
|