University of Freiburg

Institute of Physics

Theoretical Condensed Matter and Chemical Physics


Quantum-classical approaches to vibronic dynamics in molecular systems

Electron or energy transfer processes in gas and condensed phase molecular systems play an im- portant role in various fields, e.g. molecular electronics, photophysics, spintronics, or organic pho- tovoltaics. In such systems, electronic states couple to molecular vibrations, and this interaction affects the dynamics significantly. A fully quantum mechanical treatment of electron-vibrational dynamics is limited to small system sizes and short times due to the exponential growth of the Hilbert space dimension with the number of degrees of freedom. A strategy, which considerably reduces the computational cost, is provided by mixed quantum-classical dynamics, which allows for studying such processes for realistic system sizes. This project aims to investigate the coupled electron-vibrational dynamics in molecular systems using quantum-classical approaches suited for the study of open quantum systems, e.g. based on a reduced density matrix formulation. The focus is the investigation of the dynamics of two phenomena: The chirality induced spin selectivity effect in single-molecule junctions and singlet fission in molecular aggregates.