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).
Description
Time dependent density functional theory; Memory effects kernel; breakdown adiabatic approximation
%0 Journal Article
%1 Kurzweil2004
%A Kurzweil, Yair
%A Baer, Roi
%D 2004
%I AIP
%J The Journal of Chemical Physics
%K correlations density electron energy functional functions; potential theory;
%N 18
%P 8731-8741
%R 10.1063/1.1802793
%T Time-dependent exchange-correlation current density functionals with
memory
%U http://link.aip.org/link/?JCP/121/8731/1
%V 121
%X 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).
@article{Kurzweil2004,
abstract = {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).},
added-at = {2010-01-22T12:15:18.000+0100},
author = {Kurzweil, Yair and Baer, Roi},
biburl = {https://www.bibsonomy.org/bibtex/2e3e8413a67c65b7f46abd97b634d0907/myrta},
description = {Time dependent density functional theory; Memory effects kernel; breakdown adiabatic approximation},
doi = {10.1063/1.1802793},
file = {:home/cfc/myrta/VirtualLibrary/MemoryKernel/JChemPhys_121_8731.pdf:PDF},
interhash = {54498e52970f8f02bca83630cdcebf38},
intrahash = {e3e8413a67c65b7f46abd97b634d0907},
journal = {The Journal of Chemical Physics},
keywords = {correlations density electron energy functional functions; potential theory;},
number = 18,
pages = {8731-8741},
publisher = {AIP},
timestamp = {2010-01-22T12:15:19.000+0100},
title = {Time-dependent exchange-correlation current density functionals with
memory},
url = {http://link.aip.org/link/?JCP/121/8731/1},
volume = 121,
year = 2004
}