Group Leader

Key Publications

F. Deißenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann
A stochastic thermopotentiostat for molecular dynamics
E. Scalise, V. Srivastava, E. Janke, D. Talapin, G. Galli, S. Wippermann
Surface chemistry and buried interfaces in all-inorganic nanocrystalline solids
T. Frigge et al., S. Wippermann et al.
Optically excited structural transition in atomic wires on surfaces at the quantum limit

Atomistic Modelling

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Atomistic Modelling

The motivation of this theory group located inside an experimental department is to gain atomic level insight into key processes in the gas-phase, in solutions, at interfaces/surfaces and in nanostructures, which are inaccessible by other means. We develop predictive modelling techniques in close collaboration with experiments to calculate, understand and predict a wide range of materials properties.


Ab initio based methods, such as density functional theory (DFT), time-dependent DFT (TD-DFT), many body perturbation theory (GW/BSE), Greens and Wannier functions, molecular dynamics (MD), quantum chemistry.

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