Prevalence of the adiabatic exchange-correlation potential approximation in time-dependent density functional theory

Roi Baer*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

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.

Original languageAmerican English
Pages (from-to)19-21
Number of pages3
JournalJournal of Molecular Structure: THEOCHEM
Volume914
Issue number1-3
DOIs
StatePublished - 30 Nov 2009

Bibliographical note

Funding Information:
We gratefully acknowledge support of this research by the US-Israel Binational Science Foundation (BSF).

Keywords

  • Adiabatic functionals
  • Electron correlation
  • Strong laser-molecule interaction
  • Time-dependent density functional theory

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