, Volume 48, Issue 1 Supplement, pp S1-S31,
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Hybrid exchange correlation functionals and potentials: Concept elaboration

Abstract

This paper deals with hybrid functionals that contain exact exchange energy and are the most popular and effective functionals in modern density functional theory. Emphasis is laid on generalization of the notion of a “hybrid functional,” which arises from the introduction of the spatial dependence of the exact exchange admixture (local hybrid functionals). Problems inherent in hybrid functionals are considered along with problems inherent in a wider class of so-called orbital-dependent functionals. In particular, the technique for constructing the local and multiplicative potentials, including the optimized effective potential method, is considered in detail. The theoretical approaches under study are illustrated by calculations of atomization molecular energies and magnetic resonance parameters.

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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, Supplement, pp. S5–S38, 2007.
Original Russian Text Copyright © 2007 by A. V. Arbuznikov