Group Leader

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 employ 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 function based approaches to quantum transport, first principles, classical and coarse-grained molecular dynamics (MD), quantum chemistry related methods, finite element simulations.

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