Course Description:
Materials and chemical compound space, historically an elusive concept in the atomistic sciences, is gaining increasing attention as it becomes relevant for virtual design and discovery of novel chemicals and processes, as well as for a deepened physics based understanding of quantitative structure property relationships. This is an advanced course on this topic which deals with the underlying physics in terms of relevant quantum and statistical mechanics in combination with modern computer simulation and machine learning tools. This is a research oriented course for the graduate curriculum of relevant departments such as Chemical Engineering, Materials Science & Engineering, Physics, Chemistry, and Computer Science.