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

Neepa T. Maitra, Meta Van Faassen

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

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 H2 chain, and it will also correctly dissociate open-shell fragments in a field.

Original languageEnglish (US)
Article number191106
JournalJournal of Chemical Physics
Volume126
Issue number19
DOIs
StatePublished - 2007
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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