Local control theory using trajectory surface hopping and 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 journalArticle (Academic Journal)

6 Citations (Scopus)

Abstract

The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for which we demonstrate that this approach can efficiently generate a pulse, on-the-fly, able to control the population transfer between two selected electronic states. Analysis of the computed control pulse yields insights into the photophysics of the process identifying the relevant frequencies associated to the curvature of the initial and final state potential energy curves and their energy differences. The limitations inherent to the use of the trajectory surface hopping approach are also discussed.

Original languageEnglish
Pages (from-to)218-221
Number of pages4
JournalChimia
Volume67
Issue number4
DOIs
Publication statusPublished - Apr 2013

Keywords

  • Born-Oppenheimer approximation
  • Linear-response time-dependent density functional theory
  • Local control theory
  • Nonadiabatic dynamics

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