Chair for Theoretical Physics VII - Computational Materials Design

Our research focusses on computer and data-driven investigations of charge carriers in diverse materials, ranging from battery-components and photo-electrocatalysts to (metal-) organic semiconductors. Our process is thereby always based on gaining a basic physical understanding of the underlying microscopic processes with the help of first-principles simulations, which in parts we also develop. The data thus generated is then analysed with statistical, so called data-mining, and machine learning methods to extract general design criteria for the specific materials. This approach allows us both, to incorporate experimentally measured data and in general aid in the the experimental design of materials.