Prof. Georg Kresse heads the Computational Materials Physics group at the University of Vienna. He is known for developing the Vienna ab initio simulation package (VASP), which is the leading code for first-principles calculations of solids and liquids and is used by 4,000 research groups worldwide. The code is largely based on Walter Kohn’s density functional theory and can routinely handle systems with many thousands of electrons. The current research focus of the group is on modern quantum field theory and quantum chemistry methods, which allow more accurate predictions than density functional theory. Within MECS it is planned to combine these state-of-the-art methods with machine-learning approaches to tackle models with 100,000 atoms and timescales relevant to electrochemistry and photocatalysis.