"Non-adiabatic molecular dynamics in molecular structures"

Who: Vladimir Zobac, Institute of Physics, Czech Academy of Sciences, Prague Czech technical university in Prague

Place: Donostia International Physics Center

Date: Friday, 10 November 2017, 12:00

Molecular dynamics simulations based on density functional theory are a
powerful research tool in nanoscience. In this talk I will briefly present
an implementation of non-adiabatic molecular dynamics with electronic
transitions employing the ?fewest switches surface hopping? algorithm into
the density functional theory based FIREBALL package which uses local
orbital basis set.
Application of this method on photo-induced cycloreversion ring opening
reaction of diarylethene derivative molecules, both free standing and
embedded between gold electrodes will cover central part of the talk.
Typically, the free-standing molecules exhibit large quantum yields to
open and close; however the process is quenched for the molecules embedded
between electrodes. Our simulations reveal the importance of the
diarylethene side chemical groups, which explain the efficiency of the
quenching process. Namely, delocalization of the lowest unoccupied
molecular orbital state contributes to electronic coupling between the
molecule and electrodes, suppressing or enhancing the reaction process. In
the second part of the talk I will present recent results of nonadiabatic 
molecular dynamics simulations of the rotation of molecular motor
simulated in gas phase which were simulated also by above mentioned
method.

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