![Atomistic Modelling Atomistic Modelling](/3011075/header_image-1618216404.jpg?t=eyJ3aWR0aCI6ODQ4LCJmaWxlX2V4dGVuc2lvbiI6ImpwZyIsIm9ial9pZCI6MzAxMTA3NX0%3D--f2f5cb35d330a75b2bc4bcbf24bbf219ebb89ad3)
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.
Methods
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
![Group photo of the Atomistic Modelling Group, Sept. 2022](/4833522/original-1666789185.jpg?t=eyJ3aWR0aCI6MjQ2LCJvYmpfaWQiOjQ4MzM1MjJ9--a6f1bc90aaccf189d6d1c36e12a55d0340843d74)