Markus Kowalewski: Non-adiabatic molecular dynamics in light activated chemical reactions - computational challenges

Abstract: The fate of a molecule after excitation with light is determined by its excited state potential energy surface. While most molecules make their way back to the ground state by spontaneous emission or non-radiative relaxation, some dissociate, isomerize, or are funneled through conical intersections. In our work we use molecular quantum dynamics simulation methods to investigate how the dynamics be probed by ultra-fast X-ray pulses or how they may be created artificially by quantized light field in optical resonators.