Kohn-Sham scheme for frequency-dependent linear response

被引:0
|
作者
Requist, Ryan [1 ]
Pankratov, Oleg [1 ]
机构
[1] Univ Erlangen Nurnberg, D-91058 Erlangen, Germany
来源
PHYSICAL REVIEW A | 2009年 / 79卷 / 03期
关键词
density functional theory; perturbation theory; potential energy functions; variational techniques; DENSITY-FUNCTIONAL THEORY; FLOQUET FORMULATION; EXCITATION-ENERGIES; SYSTEMS; STATES;
D O I
10.1103/PhysRevA.79.032502
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We study the Kohn-Sham scheme for the calculation of the steady-state linear response lambda n(omega)((1))(r)cos omega t to a harmonic perturbation lambda v((1))(r)cos omega t that is turned on adiabatically. Although in general the exact exchange-correlation potential v(xc)(r,t) cannot be expressed as the functional derivative of a universal functional due to the so-called causality paradox, we show that for a harmonic perturbation the exchange-correlation part of the first-order Kohn-Sham potential lambda v(s)((1))(r)cos omega t is given by v(xc)((1))(r)=delta K-xc((2))/delta n(omega)((1))(r). K-xc((2)) is the exchange-correlation part of the second-order quasienergy K-v((2)). The Frenkel variation principle implies a stationary principle for K-v((2))[n(omega)((1))]. We also find an analogous stationary principle and Kohn-Sham scheme in the time-dependent extension of one-matrix functional theory, in which the basic variable is the one-matrix (one-body-reduced density matrix).
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页数:10
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