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 (6)

• Current-dependent exchange-correlation potential for dynamical linear response theory
• Self-interaction errors in density functional calculations of electronic transport
• Time-dependent density functional theory beyond the adiabatic local density approximation
• Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems
• Time-dependent current density functional theory for the linear response of weakly disordered systems
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Cited by in corpus (7)

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• Collective excitations in one-dimensional ultracold Fermi gases: a comparative study
• On derivatives of the energy with respect to total electron number and orbital occupation numbers. A critique of Janak's theorem
• Fermi-Löwdin orbital self-interaction correction using the optimized effective potential method within the Krieger-Li-Iafrate approximation
• Exact dynamical exchange-correlation kernel of a weakly inhomogeneous electron gas
• Design of effective kernels for spectroscopy and molecular transport: time-dependent current-density-functional theory