Department of Materials Design

The Department of Materials Design focuses on the development and application of high-precision, ab initio-based simulation methods. Our overriding goal is to determine reliable material properties for the design of new materials. Ab initio means that the methods are based on quantum mechanical principles and do not require any experimental input. A very special expertise of the department is the calculation of material properties at finite temperatures. For this purpose, efficient, statistical methods are being developed, which are primarily coupled with concepts from machine learning.