Welcome to the Computational Materials Science Group!
The research group of Professor Sierka is a part of the Institute of Materials Science and Technology at the Faculty of Physics and Astronomy of the Friedrich-Schiller-Universität Jena.
Multi-Scale Modeling of Complex Materials
Our research activities focus on the development and applications of multi-scale computational methods for investigating structure, properties and reactivity of complex materials. The spectrum of the developed methods ranges from global structure optimization algorithms over combined quantum mechanics – molecular mechanics (QM/MM) and quantum mechanics – quantum mechanics (QM/QM) approaches, to quantum chemical methods for extended systems. These methodological developments are applied within research projects conducted in a close collaboration with experimental groups from different disciplines of chemistry and physics.
