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.




Auf der Liste der weltweit meistzitierten WissenschafterInnen sind acht von der Uni Wien. Drei davon vom Department für Mikrobiologie und...


Temperature-responsive flexibility in metal-organic frameworks (MOFs) appeals to the imagination. The ability to transform upon thermal stimuli while...


The determination of the melting points of solids using first principles methods is among the most challenging tasks in materials modelling.


Using ab initio crystal structure prediction we study the high-pressure phase diagram of ABiO3 bismuthates (A = Ba, Sr, Ca) in a pressure range up to...


Controllable metal–insulator transitions (MIT), Rashba–Dresselhaus (RD) spin splitting, and Weyl semimetals are promising schemes for realizing...


Compensating a polar surface

An ionic crystal surface can be electrostatically unstable, and the surface must reconstruct in some way to avoid this...