Kernmitglieder
Prof. Dr. David Egger
Theory of Functional Energy Materials
- Discovery of new energy materials
- Solar cells & batteries
- Electronic-structure & molecular-dynamics techniques
- Machine learning for materials
- Properties of molecules, solid-state materials & nanostructured interfaces
Prof. Dr. Alessio Gagliardi
Simulation of Nanosystems for Energy Conversion
- Multiscale modelling for materials and devices
- Machine learning for material science
- Machine learning to couple experiment and numerical simulations
- Renewable energy materials and devices
- Nanoelectronics
Prof. Dr. Frank Ortmann
Theoretical Methods in Spectroscopy
- Condensed Matter Theory/Materials Science
- Organic Electronics
- Quantum Dynamics
- Computational Chemistry
- Theoretical Spectroscopy
Prof. Dr. Patrick Rinke
- Data-driven materials science
- Machine learning in materials science
- Sustainable materials development
- Bayesian optimization and adaptive design of experiments
- Theoretical spectroscopy and materials characterization
- Electronic structure theory development
Prof. Dr. Christopher J. Stein
- Electronic-structure theory in ground- and excited states
- Solvation Models
- Semi-empirical and ML-based electronic-structure methods
- Embedding theories
- Kinetic modelling
Prof. Dr. Julija Zavadlav
Multiscale Modeling of Fluid Materials
- Molecular dynamics simulations
- Deep learning
- Uncertainty Quantification
- Coarse-grained modeling
- Concurrent multiscale simulations