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.

 

News/Highlights

06.11.2018
 

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

27.09.2018
 

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...

06.07.2018
 

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

02.02.2018
 

Compensating a polar surface

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

21.11.2017
 

Die meist zitierten WissenschafterInnen 2017 wurden gekürt: Von der Fakultät für Physik der Universität Wien sind Georg Kresse, Markus Aspelmeyer und...

08.11.2017
 

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