Fields of expertise

• Developing an understanding of materials in the context of fundamental principles of solid state physics, materials chemistry and quantum mechanics
• Simulation of material properties on the electronic and atomic scale with ab initio simulations, as well as their use for multiscale simulations
• Prediction of phase stabilities and transitions at finite temperatures based on methods of ab initio thermodynamics (incl. anharmonicities, magnetism, configurational entropy and coupling effects)
• Study of the chemistry and physics of defects and their significance for the behavior of microstructures and components (defect phase diagrams
• Design of materials for both structural and functional requirements using high-throughput calculations and machine learning
• Understanding the role of hydrogen in the failure of materials and new energy materials
• Development of workflow solutions for complex simulation protocols