Integral equation theory of the exchange potential, HOMO-LUMO properties, and sum rules for the exchange-correlation forceIntegral equation theory of the exchange potential, HOMO-LUMO properties, and sum rules for the exchange-correlation force
Faculty of Sciences. Physics

Department of Physics

article

2005London, 2005

Physics

Molecular physics. - London

103(2005):9, p. 1261-1270

0026-8976

000228969700005

E

English (eng)

University of Antwerp

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.

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