Atomistic Modelling

Atomistic Modelling

The motivation of this first principles 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), constrained DFT, many body perturbation theory (GW/BSE), Greens and Wannier functions, molecular dynamics (MD), atomistic thermodynamics, vibrational spectroscopy, stochastics and Itō calculus.

Research Interests

Light-matter interaction at surfaces, interfaces and in nanostructures

Electrified solid/liquid interfaces

Ultra-fast dynamics in low-dimensional electronic systems

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