Prevalence of the adiabatic exchange-correlation potential approximation in time-dependent density functional theory
被引:20
作者:
Baer, Roi
论文数: 0引用数: 0
h-index: 0
机构:
Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel
Hebrew Univ Jerusalem, Fritz Haber Ctr Mol Dynam, IL-91904 Jerusalem, IsraelHebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel
Baer, Roi
[1
,2
]
机构:
[1] Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel
[2] Hebrew Univ Jerusalem, Fritz Haber Ctr Mol Dynam, IL-91904 Jerusalem, Israel
来源:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
|
2009年
/
914卷
/
1-3期
关键词:
Time-dependent density functional theory;
Adiabatic functionals;
Strong laser-molecule interaction;
Electron correlation;
D O I:
10.1016/j.theochem.2009.04.018
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:
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. Kummel, Phys. Rev. Lett. 100 (2008) 153004] of negligible memory effects in strong-field double ionization. (C) 2009 Elsevier B.V. All rights reserved.