Challenges
- Model complex catalytic processes on the mesoscale under realistic conditions
Approach
- Use quantum mechanics and scale the results to the relevant regime (millions of atoms) via machine learning
Unit Heads
Georg Kresse
Computational Materials Physics
Georg K. H. Madsen
Theoretical Chemistry
Key Researchers
Leticia González
Theoretical Chemistry and Scientific Computing
Florian Libisch
Multi-Scale Modeling on the Nanoscale