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arxiv: cond-mat/0608174 · v2 · submitted 2006-08-07 · ❄️ cond-mat.mtrl-sci

An improved exchange-correlation potential for polarizability and dissociation in DFT

classification ❄️ cond-mat.mtrl-sci
keywords potentialresponsedissociationpolarizabilitiesapproachbehaviorcaseschain
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We propose a novel approach to the problem of polarizabilities and dissociation in electric fields from the static limit of the Vignale-Kohn (VK) functional. We consider the response to the purely scalar part of the VK response potential.This potential has ground-state properties that notably improve over the full VK response density and over usual (semi-)local functionals. The correct qualitative behavior of our potentials means that it is expected to work well for polarizabilities in cases such as the H$_2$ chain, and it will also correctly dissociate open-shell fragments in a field.

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