Time-dependent exchange-correlation current density functionals with memory

被引:39
作者
Kurzweil, Y
Baer, R [1 ]
机构
[1] Hebrew Univ Jerusalem, Dept Phys Chem, IL-91904 Jerusalem, Israel
[2] Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum Chem, IL-91904 Jerusalem, Israel
关键词
D O I
10.1063/1.1802793
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e., the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go beyond this approximation, by incorporating "memory" effects: the derived exchange-correlation potential will depend not only on present densities but also on the past. In order to ensure the potentials are causal, we formulate the action on the Keldysh contour for electrons in electromagnetic fields, from which we derive suitable Kohn-Sham equations. The exchange-correlation action is now a functional of the electron density and velocity field. A specific action functional is constructed which is Galilean invariant and yields a causal exchange-correlation vector potential for the Kohn-Sham equations incorporating memory effects. We show explicitly that the net exchange-correlation Lorentz force is zero. The potential is consistent with known dynamical properties of the homogeneous electron gas (in the linear response limit). (C) 2004 American Institute of Physics.
引用
收藏
页码:8731 / 8741
页数:11
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