Iterative path-integral simulations of molecular quantum transport

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This project aims at the development and the application of a novel computer simulation method for quantum transport through molecular entities, including both many-body interactions and bosonic degrees of freedom coupled to the molecule. One of the goals is to provide a unified approach to study models for molecular transport beyond the conventional approximations involved in the scattering approach or the incoherent master equation. These approximations so far correspond to conceptually different theories which are restricted to distinct physical parameter regimes. Our method is based on an iterative real-time path-integral representation of the quantities of interest (in particular, the current), and is numerically exact. After validation of the approach for simple models, the effects of vibrational and/or conformational degrees of freedom on the current will be addressed for arbitrary lead-molecule couplings. In addition, the level structure of realistic molecules as well as external driving forces can and will be incorporated.