Berlin 2012 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 7: Poster: Biopolymers and Biomaterials (jointly with BP)
CPP 7.6: Poster
Monday, March 26, 2012, 17:30–19:30, Poster A
Excitation energy transfer dynamics in the light-harvesting complex LH2 determined by a mixed quantum-classical approach — •Jörg Liebers1, Carsten Olbrich1,2, Mortaza Aghtar1, Michael Schreiber2, and Ulrich Kleinekathöfer1 — 1Jacobs University Bremen, Germany — 2Chemnitz University of Technology, Germany
In photosynthesis the harvesting of sun light is done by light-harvesting antenna complexes containing chlorophyll and carotenoid molecules. Starting from the available crystal structure of the light-harvesting systems 2 (LH2) of a purple bacterium all-atom classical molecular-dynamics (MD) simulations were applied to obtain the motion of the nuclei due to thermal fluctuations [1]. These fluctuations provide the input for quantum chemical calculations to calculate the excitation energies of the Qy states of the single bacteriochlorophyll (BChl) molecules and also the Coulomb couplings between them. Using these time series of excitation energies and couplings, the spectral density and time-dependent Hamiltonians for this system were constructed which allows for a quantum dynamical investigation of the excitation energy transfer processes in the LH2 complex [2]. Here we use ensemble averaged wave packet dynamics with a quantum correction for temperature effects to calculate excitation dynamics and optical properties.
[1] C. Olbrich, U. Kleinekathöfer, J. Phys. Chem. B 114, 12427 (2010).
[2] C. Olbrich, J. Liebers, U. Kleinekathöfer, phys. stat. sol. (b) 248, 393 (2011).