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MO: Fachverband Molekülphysik

MO 19: Poster 2: Biomolecules, Cold Molecules, Experimental Techniques, Various Topics

MO 19.23: Poster

Mittwoch, 20. März 2013, 16:00–18:30, Empore Lichthof

Simulating excitonic processes in light-harvesting complexes — •Chandrasekaran Suryanarayanan, Mortaza Aghtar, and Ulrich Kleinekathöfer — Jacobs University Bremen, Germany

The modeling of light-harvesting systems has caught a lot of attention in recent years. This interest is, in part, due to the experimentally observed but unexpected long-lived coherences in the Fenna-Matthews-Olson (FMO) complex which steered a wealth of theoretical investigations. To model optical properties and exciton transfer processes in light-harvesting systems on an atomic level, QM/MM calculations need to be performed along classical trajectories [1,2]. The present contribution will report on studies investigating the effect of different levels of approximations on the outcome of this type of simulation. For example, different types of force fields are employed for the classical part of the simulations.
[1] C. Olbrich, J. Strümpfer, K. Schulten, U. Kleinekathöfer, J. Phys. Chem. Lett. 2, 1771-1776 (2011).
M. Aghtar, J. Liebers, J.Strümpfer, K. Schulten, U. Kleinekathöfer, J. Chem.Phys. 136,214101 (2012).