Virtual Material Design



We offer professional software solutions for numerical simulation in computational material science, computational chemistry and nanotechnology.


  • Mathematical modelling
  • Development of algorithms
  • Development of individual solutions


  • Multiscale modeling and numerical simulation for material science, chemistry and nanotechnology
  • High performance computing in quantum mechanics, molecular dynamics and continuum mechanics

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, chemistry 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 the one hand on modern multiscale modeling and efficient numerical simulation techniques in computational materials science and chemistry and on the other hand on state of the art numerical methods for high dimensional problems, optimization, machine learning and (big) data analysis. In addition, the simulation and data analysis technologies are also combined with existing knowledge and data. Here, the aim is to optimize, to create and to study new innovative materials and molecules 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 materials and molecular 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 and modern data analysis. 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, chemisty and nanotechnology.