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

被引:1
|
作者
March, N. H.
Niehaus, T. A.
Suhai, S.
机构
[1] Univ Oxford, Dept Inorgan Chem, Oxford OX1 3QR, England
[2] Univ Antwerp, Dept Phys, B-2020 Antwerp, Belgium
[3] Univ Bremen, Bremen Ctr Computat Mat Sci, D-28359 Bremen, Germany
[4] Deutsch Krebsforschungszentrum, Dept Mol Biophys, D-69120 Heidelberg, Germany
来源
PHYSICAL REVIEW A | 2006年 / 74卷 / 04期
关键词
D O I
10.1103/PhysRevA.74.044502
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
A formally exact expression for the interaction density response function chi(r,r('),omega) exists in terms of (i) its noninteracting counterpart chi(0)(r,r('),omega) and (ii) an exchange (x)-correlation (c) kernel f(xc)(r,r('),omega). In the absence of a first-principles theory for the omega dependence of f(xc), 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 f(xc) is set equal to f(x)(r,r('),omega). We then refer to a result for the exchange energy given by Pines and Nozieres to motivate the assumption that f(x)=f(x)[Im chi(0)(r,r('),omega)]. The essential proposal here is therefore that the integral equation to be solved for the interacting density response function chi is in the exchange-only case characterized entirely by the noninteracting response function chi(0).
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页数:3
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