Improved exchange-correlation potential for polarizability and dissociation in density functional theory

摘要

The authors propose a novel approach to the problem of polarizabilities and dissociation in electric fields from the static limit of the Vignale-Kohn (VK) functional. The response to the purely scalar part of the VK response potential is considered. 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. (C) 2007 American Institute of Physics.