The major goal of our research is the understanding and prediction of material properties in response to external stimuli such as temperature, pressure, and light. Therefore, our research involves the development and application of state-of-the-art methods.
Our focus is on an accurate description of the electronic structure of materials, its response to external stimuli, and the resulting implications for material properties. We are particularly interested in the role of light nuclei and their quantum character.
Our goal is to develop methods, in which nuclear quantum effects such as proton tunnelling or anharmonicities are explicitly taken into account and treated on a sophisticated level of theory. We aim at facilitating these methods for the modelling of modern materials as well as at providing useful insights relevant for the targeted design of materials. By employing modern machine-learning techniques our methods will become efficient and reliable at the same time.