The development of new innovative next-generation materials is critical for many challenges of the 21st century in the areas energy, environment, health, mobility, safety and communication. Hence, material science and nanotechnology are key technologies of this century. Moreover, these are interdisciplinary fields which incorporate fundamental natural sciences and application-oriented engineering technology.
Applied research and development at the Department of Virtual Material Design is focused on multiscale modeling and numerical simulation in material science and nanotechnology. Massively parallel computers are used to simulate new materials on the nano-, micro- and macroscale by modern multiscale methods in quantum mechanics, molecular dynamics and continuum mechanics. The aim is to create and to study new innovative materials with effective properties in the virtual computer lab in order to propose their structure and design before they are synthesized in reality. This approach to material design promises to avoid many expensive prototypes and experiments (in real world laboratories). Hence, the costs of development can be substantially reduced with the help of numerical simulation. In addition, completely novel materials can be found.
In this framework besides multiscale modeling, a central topic is the development and implementation of efficient parallel simulation software packages for material science and nanotechnology.