What determines the properties of functional materials? How can we optimize them for applications in energy devices such as solar cells? These ideas and highly fruitful collaborations with experimental partners drive the research of the focus group clustered around Prof. Egger. Our aim is to provide answers and pose new questions for materials and solid-state systems that are useful for existing technologies or may help discover new ones. To this end we use theoretical and computational tools to describe these notoriously complex systems at the atomic scale. Our portfolio includes electronic-structure and molecular-dynamics techniques from the “first-principles arena”, with the ultimate goal to predict novel energy materials.