During the last decades, computational science has firmly established its role as an important research tool complementing experimental and theoretical investigations. In particular, in materials science and condensed matter physics, where computer-aided studies now play a central role, unimagined possibilities have opened. Progress in this field has been so fast that many present-day applications could not have been realized ten years ago and were hardly imaginable thirty years ago. Although these developments have been facilitated by a rapidly increasing computer performance, the impact of novel theoretical methods in quantum mechanics and statistical mechanics, of improved computational algorithms, and of their implementation in highly efficient computer codes has been even more important. With the widening application of computational methods to problems of both fundamental science and modern technology, computational materials science continues to face new critical challenges:
(i) The prediction of groundstate total energies, of activation energies for chemical reactions and of phase transformations must achieve “chemical accuracy”. This requires a substantially improved treatment of many-electron correlation effects beyond the commonly used density functional theory approximation. Here, the recent developments in many-body physics, as well as in quantum chemistry have opened new routes. However, achieving this goal for realistic solid state materials is much more difficult.
(ii) To maintain the contact with modern experimental materials science and condensed matter physics, the functionality of the existing computer-simulation codes must be extended. Detailed predictions of materials properties that can be measured by electronic, optical or magnetic spectroscopies in weak and strong fields must become possible.
(iii) Even with the help of high-performance computers, the time and lengths scales accessible in the “computer-laboratory” are many orders of magnitude below those of real-world problems. To bridge these gaps requires the development of multi-scale simulation methods.
Scientists at the two large universities in Vienna, the University of Vienna and the Vienna University of Technology, together with their research partners at the TU Graz, have made over many years important contributions to the recent progress in computational materials science. In the Special Research Program (SFB) Vienna Computational Materials Laboratory (ViCoM), they combine their forces with the objective to address the three challenges outlined above. In this way, Vienna can consolidate its role as one of the leading centres in this research field.