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Overview

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 developement 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.

Computational Materials Physics
University of Vienna

Sensengasse 8/12
1090 Wien
T: +43-1-4277-514 01
F: +43-1-4277-9514
E-Mail
University of Vienna | Universitätsring 1 | 1010 Vienna | T +43-1-4277-0