An improved exchange-correlation potential for polarizability and dissociation in DFT
Materials Science
2009-11-11 v2
Abstract
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 chain, and it will also correctly dissociate open-shell fragments in a field.
Keywords
Cite
@article{arxiv.cond-mat/0608174,
title = {An improved exchange-correlation potential for polarizability and dissociation in DFT},
author = {Neepa T. Maitra and Meta van Faassen},
journal= {arXiv preprint arXiv:cond-mat/0608174},
year = {2009}
}
Comments
4 pages, 3 figures; to appear in JCP