About us

Computational materials science is one of the fastest developing fields in physics and chemistry. It focuses on the study of the complex properties of solids and liquids at the atomistic scale - making a quantum mechanical description of the interaction between atoms and electrons essential.

Although the basic concepts of quantum mechanics were discovered some 80 years ago, it's only in the last few decades that quantum mechanics has become widely used in materials science.  Thanks to Walter Kohn's pioneering work on density functional theory (DFT), simulations of systems of several hundred atoms have become commonplace on modern computing platforms.

The Vienna ab-initio Simulations Package (VASP), developed in our group, is the most widely used DFT code for solids. VASP is currently used by more than 4000 research groups in industry and academia worldwide. It is also used as a common tool in most of the research projects in our group, allowing us to tackle systems of several thousand atoms on high performance parallel computers.

For further development, we focus on modern methods derived from quantum field theory and quantum chemistry, as well as novel machine learning techniques.
Using machine learning techniques, we can now extend modelling to systems of millions of atoms reaching the relevant time and length scales for real world applications.




In a "Science Advances" article, Guido Falk von Rudorff and Anatole von Lilienfeld have shown how the concept of 4-dimensional chirality allows to...


The enormous amount of data and knowlede accumulated on polaron effects in materials is shown in an "Nature" article by Cesare Francchini and Michele...


In a combined theoretical and experimental work Cesare Franchini and Matthias Meier in collaboration with the experimental Group lead by Gareth...


Kerstin Hummer has won the Corona Award 2020 in the category "New Leadership". This award is the way of thanking leaders of the University who have...


Not quite unexpetedly Georg Kresse is again among the "highly cited" researchers in the Web of Science this year.


We warmly welcome Anatole von Lilienfeld as newly appointed professor for "Computational Materials Discovery" in our group.