Heidelberg 2015 – scientific programme

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MO: Fachverband Molekülphysik

MO 20: Theory: Molecular Dynamics

MO 20.6: Talk

Thursday, March 26, 2015, 16:00–16:15, PH/SR106

On-the-fly Parametrisation of the Frenkel Exciton Hamiltonian — •Per-Arno Plötz and Oliver Kühn — Universität Rostock, D-18051, Germany

Electronic Excitation Energy transfer in molecular aggregates can be described by the Frenkel exciton approach [1]. Here the problem is separated into local transitions interacting via Coulomb Coupling. The presence of thermal fluctuations implies statistic sampling of these parameters. In a condensed phase this requires to take into account not only intramolecular vibrations and deformations but also solvent contributions.

An efficient method enabling such a description of molecular dynamics and energy transfer on the same footing is density-functional based tight-binding (DFTB). In this contribution we present the recently developed Tight-Binding-Frenkel-Exciton (TBFE) approach [2] and apply it to aggregates of chromophores like porphyrins or perylenes in different environments. This efficient method can provide the input for simulations of exciton dynamics spectroscopy.

[1] V. May and O. Kühn. Charge and Energy Transfer Dynamics in Molecular Systems (Wiley-VCH, Weinheim 2011)

[2] P.-A. Plötz, T. Niehaus, O.Kühn, J. Chem. Phys. 140, 174101 (2014)