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

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${}_2$ chain, and it will also correctly dissociate open-shell fragments in a field.

4 pages, 3 figures; to appear in JCP

References in corpus (1)

• Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems

Cited by in corpus (4)

• Electrical response of molecular systems: the power of self-interaction corrected Kohn-Sham theory
• Linear optical response of current-carrying molecular junction: A NEGF-TDDFT approach
• Collective excitations in one-dimensional ultracold Fermi gases: a comparative study
• Exact dynamical exchange-correlation kernel of a weakly inhomogeneous electron gas