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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-Riedle11Ludwig-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.

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