Theory and simulation of vibrationally inelastic electron transport through molecular bridges

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Electron transport processes through molecules that are covalently linked to metal electrodes have been of great interest recently. The objective of the current project is the theoretical investigation of the influence of the vibrational degrees of freedom of the molecular bridge on the conductance of such molecular junctions. The project involves both the development of the appropriate theoretical methodology to describe vibrationally inelastic electron transport through molecular bridges as well as the application of these methods to simulate currentvoltage characteristics for representative and experimentally relevant systems. Employing generic models that are parameterized based on ab-initio electronic structure calculations, we will study a variety of processes which are of importance for a detailed understanding of conductance in molecular junctions, in particular, current induced heating and the possible breakage of the molecular bridge, vibronic coupling phenomena in molecules with degenerate electronic states, as well as effects of large-amplitude anharmonic motion.