My research topic is about simulation of molecular dynamics for Non-Adiabatic Transitions (NATs), i.e. changes of the electronic state of a molecule without external influences. NATs occur in primary processes in nature (photosynthesis, light detection), medicine (phototherapy, DNA damage) and technology (photovoltaics, photonics). Hence, a NAT is a highly multidisciplinary concept.

A NAT is a quantum effect. Therefore, quantum mechanics is needed to describe the dynamics. However, this fact allows only to simulate small molecular systems because dynamics described by quantum mechanics are computationally unfeasible in our days, especially for real-life molecular systems which are highly dimensional. Therefore, mixed quantum-classical (MQC) theories and methods have been developed in the last decades.

I analyse and develop MQC methods and implement them into the Matlab package WavePacket , which is a quantum simulation software created at the FU Berlin (PD Dr. Burkhard Schmidt ).