Iterative path-integral simulations of molecular quantum transport

Prof. Dr. Reinhold Egger, Heinrich-Heine-Universität Düsseldorf [Homepage]

PD. Dr. Michael Thorwart, Heinrich-Heine-Universität Düsseldorf [Homepage]

The aim of the present project is the further development of a novel computer simulation method
for non-equilibrium quantum transport through molecular entities, including both many-body interactions
and bosonic degrees of freedom coupled to the molecule. The technique is based on
an iterative scheme which allows to calculate experimentally accessible observables (as the current
or the noise) in a numerically exact manner. Having developed and validated this scheme
along the canonical Anderson model in the first funding period, we aim now at a comprehensive
and general picture of non-equilibrium transport in interacting quantum systems beyond the linear
response regime. In particular, we intend to investigate the non-equilibrium Kondo effect in the
difficult parameter regime where the transport voltage is comparable to the Kondo temperature.
Moreover, we will address the interacting resonant level model which allows to study important
features of non-equilibrium transport. Central aspects of molecular transport will be addressed,
among these are vibrational and conformational switching effects that molecules display under the
influence of a non-equilibrium charge current. This will be done along the non-equilibrium twostate
model and its appropriate generalization. Our scheme also allows to address the problem of
heat transport in molecular junctions.