1. Scientific rationale
One of the internationally most renowned research areas of the TU Vienna and in Vienna in general is computational materials science, ranging from the microscopic, quantum mechanical calculation of material properties to the macroscopic engineering of industrial and functional materials. On the microscopic scale, TU Vienna is in a worldwide leading position, as is reflected in the WIEN2k program, developed at the Department of Chemistry and used by more than 1.250 groups from industry and academia, and in the electronic structure activities of the Physics Department, including recent extensions to electronic correlations. On the macroscopic scale, TU Vienna is particularly strong in the micromechanical and micromagnetic engineering of industrially relevant materials, as well as in the computer simulation of phase transformations at the Department of Mechanical Engineering. This expertise is supplemented by a mathematical and algorithmic stronghold regarding the underlying differential equations and finite element methods within the Department of Mathematics.
Through the TU Kooperationszentrum CompMat, we plan to further intensify the interdepartmental cooperations and, in particular, to bridge the gap between microscopic and macroscopic length and time scales. To this end, material properties such as the crystal elastic moduli, the thermal conductance and expansion coefficient, the specific and latent heat, the magnetization and the magnetocrystalline anisotropy will be calculated ab initio on the microscopic (atomistic) scale. These material and interface parameters will then be employed in micromechanical and micromagnetic calculations of inhomogeneous meso- and macroscopic materials and composites. We also hope to explore and to develop new, more sophisticated concepts for the hierarchical modeling from the microscopic over the mesoscopic to the macroscopic time and length scale. Fig. 1 gives an overview of the length and time scales covered by the different groups of the CompMat consortium, clearly showing the synergy which can be gained through our cooperative effort.
Let us also emphasize our present, very fruitful cooperations with the University of Vienna as is reflected in the center for Computational Materials Science (CMS). CompMat will supplement and wether strengthen these cooperations. To this end, our CMS colleagues from the University of Vienna are also associated to CompMat.
Besides these multiscaling activities, CompMat also offers the opportunity for intensified cooperations regarding the computational and algorithmic techniques. These range from the solution of differential equations such as the Kohn-Sham equation of density functional theory and the Schroedinger equation for quantum structures and quantum dots to the finite element and finite differences methods used on the meso- and macroscopic scale. Interdepartmental interest also concerns the thermodynamical methods, Monte-Carlo and molecular dynamics simulations, genetic algorithms, integration techniques such as geometrical integration, and adaptive algorithms.
As far as the materials are concerned, our interests range from a single molecule on the nanoscale via man-made nano- and microstructures, interfaces and surfaces to phase transformations and macroscopic materials, which we can see, touch and manufacture. Of particular interest on all length scales are thermodynamical and thermophysical properties, transport and electrical properties as well as magnetic and mechanical properties.
2. Strategic goals
We have identified three major strategic goals of CompMat, i.e., cooperations, extramural funding, and visibility:
• Multiscaling cooperations bridging time and length scales, from fs to h and from mm to m, see Fig. 1. To start this cooperative effort as well as algorithmic and computational cooperations, symposia and workshops are planned.
• An interdepartmental platform for initiating joint applications for extramural funding such as SFBs, NFNs and GKs of the FWF, the Seventh Framework Program of the EU, and projects with partners from industry.
• Making visible the strength of the TU Vienna in the area of computational materials science in particular in regard to the Exzellenzcluster initiative of the FWF. We feel that a joint effort in the area of materials science together with other, more experimentally oriented, groups and TU cooperation centers has good chances to succeed.
Besides these main goals, our objectives also include the coordination of interdepartmental activities and facilities (in particular, scientific computing resources), the interdisciplinary training of students and graduate students also in connection with both TU Doktoratskollegs which have an overlap with CompMat, a stimulating scientific background for START, Hertha Firnberg, Elise Richter, and Marie Curie applications of young researchers, and the further strengthening of the TU competence, and that in Vienna in general, in the areas of computational science and materials science.