Atomistic Simulations

Using computer simulations, we investigate properties of materials and elementary processes in matter. Read more..

Electronic Structure Theory

Electrons are the "glue" between atoms. Understanding electronic properties at a quantum-mechanical level is the key to rationalise the formation or breaking of chemical bonds.  Read more..

Density-Functional-Theory

DFT is the main tool for our computations. It allows to access the electronic structure of complex materials. Time-dependent DFT is its extension to excited electronic states, which we use to study the interaction of matter with light. Read more..

Materials for energy

Storage and conversion of (renewable) energy is one of the great technological challenges of our times. Our studies are aimed at a better understanding of functional materials used in this domain.  Read more..