Optimized effective potentials yielding Hartree-Fock energies and densities

It is commonly believed that the exchange-only optimized effective potential (OEP) method must yield total energies that are above corresponding ground-state Hartree-Fock (HF) energies except for one- and two-electron systems. We present a simple procedure for constructing local (multiplicative) exc...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 124; no. 14; p. 141103
Main Authors Staroverov, Viktor N, Scuseria, Gustavo E, Davidson, Ernest R
Format Journal Article
LanguageEnglish
Published United States 14.04.2006
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Summary:It is commonly believed that the exchange-only optimized effective potential (OEP) method must yield total energies that are above corresponding ground-state Hartree-Fock (HF) energies except for one- and two-electron systems. We present a simple procedure for constructing local (multiplicative) exchange potentials that reproduce exactly the HF energy and density in any finite basis set for any number of electrons. For any finite basis set, no matter how large, there exist infinitely many such OEPs, which questions their suitability for practical applications.
ISSN:0021-9606
DOI:10.1063/1.2194546