Improved exchange-correlation potential for polarizability and dissociation in density functional theory.
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.
Maitra
Neepa T
NT
Department of Physics and Astronomy, Hunter College and City University of New York, New York, New York 10021, USA.
van Faassen
Meta
M