Dresden 2011 – scientific programme

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MO: Fachverband Molekülphysik

MO 11: Poster: Transport and Spectroscopy in Molecular Nanostructures (Intersectional Session with CPP)

MO 11.8: Poster

Tuesday, March 15, 2011, 18:00–20:00, P1

Comparing density matrix with ensemble-averaged wave packet dynamics — •Mortaza Aghtar, Jörg Liebers, Carsten Olbrich, and Ulrich Kleinekathöfer — Jacobs University Bremen, Germany

In many physical, chemical and biological systems energy and charge transfer processes are of utmost importance. To determine the influence of the environment on these transport processes, equilibrium molecular dynamics simulations become more and more popular. In these simulations one usually determines the thermal fluctuations of certain energy gaps [1,2]. Those fluctuations are then either used to perform ensemble-averaged wave packet simulations directly [3] or to first determine a spectral density which in turn is used for density matrix calculations [1,2]. Here we compare these two latter approaches. In order to do so, we create artificial fluctuations corresponding to a fixed spectral density. Subsequently, density matrix and wave packet simulations are compared in a controlled manner for different parameter regimes.
[1] A. Damjanovc, I. Kosztin, U. Kleinekathöfer and K. Schulten, Phys. Rev. E 65, 031 919 (2002).
C. Olbrich and U. Kleinekathöfer, J. Phys. Chem. B 114, 12427(2010).
C. Olbrich, J. Liebers, U. Kleinekathöfer, phys. stat. sol. (b) (in press, DOI:10.1002/pssb.201000651).