Influence of the noninteracting density response function on the exchange-only kernel in time-dependent density-functional theory

N. H. March, T. A. Niehaus, and S. Suhai
Phys. Rev. A 74, 044502 – Published 6 October 2006

Abstract

A formally exact expression for the interaction density response function χ(r,r,ω) exists in terms of (i) its noninteracting counterpart χ0(r,r,ω) and (ii) an exchange (x)-correlation (c) kernel fxc(r,r,ω). In the absence of a first-principles theory for the ω dependence of fxc, the adiabatic approximation is most frequently made in this term, to construct a workable time-dependent density-functional theory. In the present study, a proposal is put forward to avoid the adiabatic approximation by working in the exchange-only limit in which fxc is set equal to fx(r,r,ω). We then refer to a result for the exchange energy given by Pines and Nozieres to motivate the assumption that fx=fx[Imχ0(r,r,ω)]. The essential proposal here is therefore that the integral equation to be solved for the interacting density response function χ is in the exchange-only case characterized entirely by the noninteracting response function χ0.

  • Received 11 August 2006

DOI:https://doi.org/10.1103/PhysRevA.74.044502

©2006 American Physical Society

Authors & Affiliations

N. H. March1,2, T. A. Niehaus3,4, and S. Suhai4

  • 1Inorganic Chemistry Department, University of Oxford, South Parks Road, Oxford OX1 3QR, England
  • 2Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium
  • 3Bremen Center for Computational Material Science, University of Bremen, D-28359 Bremen, Germany
  • 4Department of Molecular Biophysics, German Cancer Research Center, D-69120 Heidelberg, Germany

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Issue

Vol. 74, Iss. 4 — October 2006

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