Dresden 2011 – wissenschaftliches Programm

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ISS: Intersectional Sessions

ISS 5: Transport and Spectroscopy in Molecular Nanostructures I (CPP, MO, related to SYMN)

ISS 5.4: Vortrag

Mittwoch, 16. März 2011, 14:45–15:00, ZEU 160

Atomistic modeling of light-harvesting complexes: dissipation, correlation and spectra — •Carsten Olbrich¹, Thomas Jansen², Jörg Liebers¹, Mortaza Aghtar¹, Johan Strümpfer³, Klaus Schulten³, Jasper Knoester², and Ulrich Kleinekathöfer¹ — ¹Jacobs University Bremen, Germany — ²University of Groningen, Netherlands — ³University of Illinois, Urbana, USA

The light absorption in light-harvesting complexes is performed by chlorophyll molecules. Recent experimental findings in some of these complexes suggest the existence of long-lived coherences between the individual pigments at low temperatures. In this context the question arises if the bath-induced fluctuations at different chromophores are spatially correlated or not. To this end we performed classical MD simulations and semi-empirical quantum chemistry calculations on some light-harvesting systems [1]. In these investigations at ambient temperatures, only weak correleted movement of the atoms and none for the sites could be observed [2]. Ensemble-averaged wave packet dynamics will be used to study the transfer of energy, i.e., excitons, in light-harvesting systems. On top of this, the same techniques can be employed to determine two-dimensional spectra which can be directly linked to experiment.
[1] C. Olbrich and U. Kleinekathöfer, J. Phys. Chem. B 114, 12427(2010).
[2] C. Olbrich, J. Strümpfer, K. Schulten and U. Kleinekathöfer, J. Phys. Chem. B. (in press).