Local control theory in trajectory-based nonadiabatic dynamics

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

*Corresponding author for this work

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

24 Citations (Scopus)


In this paper, we extend the implementation of nonadiabatic molecular dynamics within the framework of time-dependent density-functional theory in an external field described in Tavernelli by calculating on-the-fly pulses to control the population transfer between electronic states using local control theory. Using Tully's fewest switches trajectory surface hopping method, we perform MD to control the photoexcitation of LiF and compare the results to quantum dynamics (QD) calculations performed within the Heidelberg multiconfiguration time-dependent Hartree package. We show that this approach is able to calculate a field that controls the population transfer between electronic states. The calculated field is in good agreement with that obtained from QD, and the differences that arise are discussed in detail.

Original languageEnglish
Article number042507
JournalPhysical Review A: Atomic, Molecular and Optical Physics
Issue number4
Publication statusPublished - 12 Oct 2011

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