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.




By combining relativistic density functional theory with an extended spin-1/2 compass-Heisenberg model, we find an antiferromagnetic single-stripe...


Cesare Franchini from the research group “Computational Materials Physics” has been appointed full professor for Quantum Materials Modelling.


Self-consistent scPBE0: evaluation of the mixing parameter alpha by means of an iterative calculation of the static dielectric constant using the...


When a crystal is cleaved, a new surface forms that interrupts the regular distribution of ions within the material.


By combining bulk sensitive soft-x-ray angular-resolved photoemission spectroscopy and first-principles calculations we explored the bulk electron...


A new framework for analysing the role of magnetic interactions on the unconventional superconductivity in strontium ruthenate.