Influence of the noninteracting density response function on the exchange-only kernel in time-dependent density-functional theory
Creators
- 1. Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp (Belgium)
- 2. Inorganic Chemistry Department, University of Oxford, South Parks Road, Oxford OX1 3QR (United Kingdom)
- 3. Department of Molecular Biophysics, German Cancer Research Center, D-69120 Heidelberg (Germany)
- 4. Bremen Center for Computational Material Science, University of Bremen, D-28359 Bremen (Germany)
Description
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[Im χ0(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
Additional details
Identifiers
Publishing Information
- Journal Title
- Physical Review. A
- Journal Volume
- 74
- Journal Issue
- 4
- Journal Page Range
- p. 044502-044502.3
- ISSN
- 1050-2947
- CODEN
- PLRAAN
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 38032565
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ADIABATIC APPROXIMATION; CORRELATIONS; DENSITY; DENSITY FUNCTIONAL METHOD; INTEGRAL EQUATIONS; KERNELS; RESPONSE FUNCTIONS; TIME DEPENDENCE
- Descriptors DEC
- APPROXIMATIONS; CALCULATION METHODS; EQUATIONS; FUNCTIONS; PHYSICAL PROPERTIES; VARIATIONAL METHODS
Optional Information
- Notes
- (c) 2006 The American Physical Society