Computational Chemistry

Our group works on the combination of electronic structure methods with molecular dynamics simulations. We develop new methods and algorithms and apply these methods to interesting problems from many areas of chemistry and physics.

Method development centers around efficient algorithms for density functional theory based calculations for large systems on modern computer hardware. New developments are integrated into the CP2K program package.

Applications focus on the description of molecules, surfaces, and reactions in the domain of materials science.

Some of the topics under investigation in our group are:

• Simulation of Nanomaterials and Surfaces
• Advanced Electronic Structure Methods
• Simulation of Reactions and Catalysts for Sustainable Energy Production
• High-Performance Ab-initio Molecular Dynamics