The modeling and simulation unit accompanies experimental work at the institute employing mathematical models. Focus is the combination of theory and experiment to provide detailed insights into mechanisms and material properties. Objective is to optimize processes and design materials in a targeted manner. Computational approaches are used across a wide range of dimensions and time scales. At the subatomic level, these are primarily methods from static quantum chemistry where density functional theory calculations are complemented by post-Hartree-Fock approaches. Force field models are employed at the atomic level and to study dynamical processess up to the µs time scale. Finite element methods and stochastic rate equations are mainly employed on mesoscopic scales and long time scales.