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Theoretical Chemistry Group Heidelberg

Molecular Quantum Dynamics

We develop and apply new methods to understand the fundamental mechanisms in the molecular quantum world. Our main focus are time-dependent processes involving nuclei and electrons, and their interaction with light, in highly correlated or interacting systems.

We simulate these processes on high-performance computer systems using software tools we develop in-house such as MCTDH. A comprehensive set of tools allows us to analyze our simulations and extract physically relevant information as well as to visualize the underlying mechanisms. This includes, for instance, chemical reactions, charge transport, light-matter interaction, or non-adiabatic phenomena.

Picture: Wavepacket dynamics on core-excited states of N2O molecule.

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