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Non-adiabatic molecular dynamics in molecular structures

Friday, November 10, 2017 - 12:00
Donostia International Physics Center
Vladimir Zobac, Institute of Physics, Czech Academy of Sciences, Prague Czech technical university in Prague
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Molecular dynamics simulations based on density functional theory are apowerful research tool in nanoscience. In this talk I will briefly presentan implementation of non-adiabatic molecular dynamics with electronictransitions employing the “fewest switches surface hopping“ algorithm intothe density functional theory based FIREBALL package which uses localorbital basis set.Application of this method on photo-induced cycloreversion ring openingreaction of diarylethene derivative molecules, both free standing andembedded between gold electrodes will cover central part of the talk.Typically, the free-standing molecules exhibit large quantum yields toopen and close; however the process is quenched for the molecules embeddedbetween electrodes. Our simulations reveal the importance of thediarylethene side chemical groups, which explain the efficiency of thequenching process. Namely, delocalization of the lowest unoccupiedmolecular orbital state contributes to electronic coupling between themolecule and electrodes, suppressing or enhancing the reaction process. Inthe second part of the talk I will present recent results of nonadiabatic molecular dynamics simulations of the rotation of molecular motorsimulated in gas phase which were simulated also by above mentionedmethod.

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