Prevalence of the adiabatic exchange-correlation potential approximation
in time-dependent density functional theory
R. Baer. Journal of Molecular Structure: THEOCHEM, (2009)
Abstract
Time-dependent (TD) density functional theory (TDDFT) promises a numerically
tractable account of many-body electron dynamics provided good simple
approximations are developed for the exchange-correlation (XC) potential
functional (XCPF). The theory is usually applied within the adiabatic
XCPF approximation, appropriate for slowly varying TD driving fields.
As the frequency and strength of these fields grows, it is widely
held that memory effects kick in and the eligibility of the adiabatic
XCPF approximation deteriorates irreversibly. We point out, however,
that when a finite system of electrons in its ground-state is gradually
exposed to a very a high-frequency and eventually ultra-strong homogeneous
electric field, the adiabatic XCPF approximation is in fact rigorously
applicable. This result shows that adiabatic XCPF has a larger scope
of applicability than previously suspected and in this sense is compliant
with recent numerical findings by Thiele et al. M. Thiele, E.K.U.
Gross, S. Kümmel, Phys. Rev. Lett. 100 (2008) 153004 of negligible
memory effects in strong-field double ionization.
Description
Time dependent density functional theory; Memory effects kernel; breakdown adiabatic approximation
%0 Journal Article
%1 Baer2009
%A Baer, Roi
%D 2009
%J Journal of Molecular Structure: THEOCHEM
%K Adiabatic Electron Strong Time-dependent correlation density functional functionals, interaction, laser-molecule theory,
%P --
%T Prevalence of the adiabatic exchange-correlation potential approximation
in time-dependent density functional theory
%U http://www.sciencedirect.com/science/article/B6TGT-4W6XYFR-1/2/10fc5ddaf16704b683985527786bbac6
%V In Press, Corrected Proof
%X Time-dependent (TD) density functional theory (TDDFT) promises a numerically
tractable account of many-body electron dynamics provided good simple
approximations are developed for the exchange-correlation (XC) potential
functional (XCPF). The theory is usually applied within the adiabatic
XCPF approximation, appropriate for slowly varying TD driving fields.
As the frequency and strength of these fields grows, it is widely
held that memory effects kick in and the eligibility of the adiabatic
XCPF approximation deteriorates irreversibly. We point out, however,
that when a finite system of electrons in its ground-state is gradually
exposed to a very a high-frequency and eventually ultra-strong homogeneous
electric field, the adiabatic XCPF approximation is in fact rigorously
applicable. This result shows that adiabatic XCPF has a larger scope
of applicability than previously suspected and in this sense is compliant
with recent numerical findings by Thiele et al. M. Thiele, E.K.U.
Gross, S. Kümmel, Phys. Rev. Lett. 100 (2008) 153004 of negligible
memory effects in strong-field double ionization.
@article{Baer2009,
abstract = {Time-dependent (TD) density functional theory (TDDFT) promises a numerically
tractable account of many-body electron dynamics provided good simple
approximations are developed for the exchange-correlation (XC) potential
functional (XCPF). The theory is usually applied within the adiabatic
XCPF approximation, appropriate for slowly varying TD driving fields.
As the frequency and strength of these fields grows, it is widely
held that memory effects kick in and the eligibility of the adiabatic
XCPF approximation deteriorates irreversibly. We point out, however,
that when a finite system of electrons in its ground-state is gradually
exposed to a very a high-frequency and eventually ultra-strong homogeneous
electric field, the adiabatic XCPF approximation is in fact rigorously
applicable. This result shows that adiabatic XCPF has a larger scope
of applicability than previously suspected and in this sense is compliant
with recent numerical findings by Thiele et al. [M. Thiele, E.K.U.
Gross, S. Kümmel, Phys. Rev. Lett. 100 (2008) 153004] of negligible
memory effects in strong-field double ionization.},
added-at = {2010-01-22T12:15:18.000+0100},
author = {Baer, Roi},
biburl = {https://www.bibsonomy.org/bibtex/21fe934da27cda104ca34440c05891dfe/myrta},
description = {Time dependent density functional theory; Memory effects kernel; breakdown adiabatic approximation},
file = {:home/cfc/myrta/VirtualLibrary/MemoryKernel/Baer2009.pdf:PDF},
interhash = {b3ee7d05ddd45d42824e57cb46fdd601},
intrahash = {1fe934da27cda104ca34440c05891dfe},
issn = {0166-1280},
journal = {Journal of Molecular Structure: THEOCHEM},
keywords = {Adiabatic Electron Strong Time-dependent correlation density functional functionals, interaction, laser-molecule theory,},
owner = {myrta},
pages = {--},
timestamp = {2010-01-22T12:15:18.000+0100},
title = {Prevalence of the adiabatic exchange-correlation potential approximation
in time-dependent density functional theory},
url = {http://www.sciencedirect.com/science/article/B6TGT-4W6XYFR-1/2/10fc5ddaf16704b683985527786bbac6},
volume = {In Press, Corrected Proof},
year = 2009
}