Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Basile F E Curchod, Thomas J. Penfold, Ursula Rothlisberger, Ivano Tavernelli*

*Corresponding author for this work

Research output: Contribution to journalReview article (Academic Journal)peer-review

8 Citations (Scopus)

Abstract

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.

Original languageEnglish
Pages (from-to)1059-1065
Number of pages7
JournalCentral European Journal of Physics
Volume11
Issue number9
DOIs
Publication statusPublished - 2013

Keywords

  • ab initio molecular dynamics
  • excited state
  • nonadiabatic dynamics
  • time-dependent density functional theory

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