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.




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.


The Faculty of Physics awarded Michele Reticcioli the Hans Thirring Prize for his outstanding dissertation "Polarons on transition-metal oxide...


In 2019, Georg Kresse is once again one of the most frequently cited and thus most influential scientists internationally, whose research has a...


Zoran Sukurma has received the award of appreciation of the Federal Ministry of Education, Science and Research for outstanding academic achievements....