Dresden 2011 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 42: Transport and Spectroscopy in Molecular Nanostructures II (related to SYMN, jointly with CPP)

CPP 42.2: Talk

Thursday, March 17, 2011, 10:45–11:00, TOE 317

Molecular aggregates: handling a complicated vibrational quasi-continuum with non-Markovian quantum state diffusion — •Gerhard Ritschel, Jan Roden, and Alexander Eisfeld — MPI-PKS Dresden

The electronic excitation transfer and the optical processes in molecular aggregates, e.g. light harvesting systems or H-aggregates, are strongly influenced by the coupling to vibrational degrees of freedom – these are internal vibrational modes of the monomers as well as vibrations of the environment. For an adequate theoretical description, that allows us to understand the dynamics of these systems, it is therefore essential to include the vibrations in the calculations.

To this end we apply a new approach, that is based on a non-Markovian quantum state diffusion treatment: a time-dependent stochastic Schrödinger equation for an electronic wave function is solved numerically and the reduced density operator is obtained by averaging over many realizations of the stochastic noise.

This efficient method enables us to calculate spectra and energy transfer dynamics in a non-perturbative way. It is now possible to capture the whole range from coherent dynamics to incoherent diffusion and to investigate the influence of a complicated structured quasi-continuum of vibrations.

Phys. Rev. Lett. 103, 058301 (2009)