Computational Materials Physics
Computational materials science is one of the fastest growing fields in Physics and Chemistry attracting huge attention world wide. It allows to compute materials properties rather than elaborately measuring them experimentally. We achieve this by modelling solids, liquids, and molecules on the atomistic scale - making a quantum-mechanical description of the interaction between electrons mandatory. Although the basic concepts of quantum mechanics have been discovered about 80 years ago by Erwin Schrödinger, wide-scale applications in materials science became feasible only in the last decades, closely paralleled by the development of density functional theory (DFT) by Walter Kohn. This ground-breaking method allows us to treat systems of several hundreds to thousands of atoms routinely on present-day computers.
The Vienna ab-initio Simulations Package (VASP), developed in our group, is the world leading program package in this field, used by about 2500 research groups in industry and academia. Our research group continues to improve and extend VASP, concentrating, in particular, on many body diagrammatic methods such as GW and coupled cluster methods. Besides, VASP is the most important tool we use for our own research, particularly in the fields of semiconductor physics, surface sciences, and catalysis, exploring nano-structures, unconventional magnetic materials and zeolites. The results of this research are used to identify features to be added to VASP.
The group is headed by Georg Kresse, who is also speaker of the Spezialforschungsbereich ViCoM. Within ViCoM we coordinate 10 groups working in Vienna and Graz to explore new methods for the accurate description of the electron interaction, and develop multiscale methods to describe phenomena on the macroscopic scale.
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Phase stability and phase transitions in soft and hard materials
University of Vienna
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