The Center for Computational Materials Science (CMS) was founded in 1994 by bringing together existing research groups mostly then at the Vienna University of Technology. It has the legal status of a separate entity („Verein"), able to receive financial support independent of the two Universities. The Center now consists of nine staff members with permanent academic appointments at the University of Vienna (J. Hafner, C. Dellago, R. Podloucky and G. Kresse), and the Vienna University of Technology (P. Mohn, J. Redinger, K. Held, P. Blaha, G. Kahl and E. Kozeschnik). In addition, the Center has about 40 other research collaborators, quite a few of them Diploma- or PHD-students. The educational side of the training is drawn together in the Science College „Computational Materials Science", funded by the Austrian Science Foundation (FWF) and the CMS serving as Marie-Curie-Training site.
Participating Institutions/Research Groups:
University of Vienna
Faculty of Physics:
Research Group Computational Physics
Research Group Computational Materials Physics
Department of Physical Chemistry:
Research Group Theoretical Solid State Chemistry
Vienna University of Technology
Department of Applied Physics:
Research Group Computational Materials Science IAP
Department of Theoretical Physics:
Research Group Soft Matter Theory
Department of Solid State Physics:
Research Group Computational Materials Science IFP
Department of Materials Chemistry:
Research Group Computational Quantum Chemistry
Department of Materials Science and Technology
Research Group Materials Engineering
There are two outstanding features of the Center. Firstly its research is recognised as a Center of Excellence by International Organisations. Secondly, and this is closely connected with the Centre's academic excellence, the research of the Center is very closely integrated not only within the wider European but also the international research community.
This is seen in membership of several European networks and structures of the European Union and the European Science Foundation, through bilateral agreements with several countries, many personal research collaborations; in the wide international mix among the graduate students and postdoctoral collaborators in the Centre; in transcontinental collaborations. Among the European international connections, those with researchers in the neighbouring states of Central Europe have been particularly developed.
The research is focused on quantum mechanical (computer) simulations of the behaviour of a wide range of materials, as the name of the Centre implies. These simulations are all concerned with processes at the atomic size scale, because the macroscopic behaviour is often controlled by what happens between the atoms. Almost all the research of the CMS Center involves simulations of this type, called 'ab initio' or 'from first principles'. Many fall into two broad areas, one concerning atoms and molecules at solid surfaces because of the importance to corrosion and catalysis, and the other to magnetic materials relevant for magnetic recording and switching.