About us

Computational materials science is one of the fastest developing fields in Physics and Chemistry. It is focused on the investigation of the complex properties of solids and liquids on an atomistic scale - making a quantum-mechanical description of the interaction between atoms and electrons mandatory.


Although the basic concepts of quantum mechanics have been discovered about 80 years ago, a wide-scale application on materials science has only become feasible in the last decades. Based on the development of density functional theory (DFT) by Walter Kohn, systems of several hundred atoms can be routinely simulated on present-day computers.


The Vienna ab-initio Simulations Package (VASP), which has been developed in our group, is one of the most efficient implementations. At the moment, VASP is used by more than 1000 research groups in industry and academia worldwide. It is also used as a common tool within most of the research projects in our group.


In the further development of the VASP features, we concentrate on modern methods from quantum field theory and quantum chemistry.

However, the basis for most applications is and remains Walter Kohn's density functional theory. This groundbreaking method allows us to calculate systems with up to several thousand atoms on powerful parallel computers.




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.


Dario Fiore Mosca was awarded with a scholarship from the Institut français d'Autriche and the French Ministry for Europe and Foreign Affairs. It is a...


The VASP group in Vienna is looking for a PhD student and a PostDoc to develop Quantum Monte Carlo methods. VASP is a de facto standard for the...


Michele Reticcioli received the Doc Award for outstanding research achievements in his dissertation.