Optimized effective potentials yielding Hartree-Fock energies and densities

The Journal of Chemical Physics
Viktor N StaroverovE R Davidson

Abstract

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.

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Citations

Dec 24, 2011·Chemical Reviews·Aron J CohenWeitao Yang
Oct 9, 2009·Physical Chemistry Chemical Physics : PCCP·E FabianoF Della Sala
Jan 10, 2012·The Journal of Chemical Physics·Christoph R Jacob
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