Rostock 2019 – scientific programme
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MO: Fachverband Molekülphysik
MO 23: Molecular Theory
MO 23.4: Talk
Friday, March 15, 2019, 11:30–11:45, S HS 001 Biologie
The multiconfigurational Ehrenfest method for the relaxation of excited molecules in the condensed phase — •Martin Peschel1, Matteo Bonfanti2, David Picconi2, Irene Burghardt2, and Regina de Vivie-Riedle1 — 1Ludwig-Maximilians-University Munich — 2Goethe-University Frankfurt
Coherences and correlation with the environment can affect the relaxation behaviour of excited molecules in the condensed phase. Multiconfigurational methods enable us to systematically study these effects. In the multiconfigurational Ehrenfest (MCE) method the amount of correlation described is tuned by successively including more and more configurations, thus smoothly transitioning from uncorrelated to fully correlated dynamics [1]. MCE so far has mainly been used to study quantum subsystems with only a small number of states, but it can readily be extended to allow a grid-based description of a quantum subsystem in the condensed phase.
We apply this method to a description of
excited iodine in a krypton matrix with a look at dissipation, decoherence and
the autocorrelation function [2]. We then advance to the more involved example of uracil
in water at room temperature. Here we combine MCE with our previously developed
coupled quantum dynamics/molecular dynamics approach to fully capture the
solute-environment interaction during the relaxation process.
T. Ma et al., J. Chem. Phys., 149 (2018), accepted manuscript.
D. Picconi et al., submitted.