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Theory and Materials Modelling

Theoretical Chemical Physics 




The TCP group develops novel methodologies bringing the quantum-mechanical level of insight to large and complex systems by combining first-principles quantum methods, machine learning, coarse-grained statistical approaches, as well as developing novel mathematical and computational techniques.

Lead by Prof. Alexandre Tkatchenko


Theoretical Solid-State Physics





The TSSP group investigates the microscopic processes that are happening when materials interact with light. We use advanced techniques of many-body perturbation theory for the reliable ab-initio calculation of quasi-particle band-structures and for the calculation of excitonic states that are particularly pronounced in 2D materials. Recently, the influence of electron-phonon coupling in spectroscopy has become the new focus of the group. The quantitative description of light-matter interaction enables us to help in the design of energy materials and opto-electronic nano-devices. We apply our methods to semiconductors that are interesting for the development of novel solar cells and to 2D materials that have interest as sensors and opto-electronic devices.

Lead by Prof. Ludger Wirtz

Complex Systems and Statistical Mechanics




The CSSM group develops statistical methods to describe the dynamics and thermodynamics of complex systems operating far-from-equilibrium. These include open quantum systems, biochemical reaction networks and electrical circuits. We are particularly interested in characterizing the trade-offs between energetic dissipation, speed, precision and accuracy of processes such as energy conversion, information processing and computation.  

Lead by Prof. Massimiliano Esposito


Theory of Mesoscopic Quantum Systems






The TMQS group investigates quantum phenomena at mesoscopic scales, with a particular focus on nonequilibrium transport, topological  materials and low-dimensional systems, using both analytical and numerical methods.

Lead by Prof. Thomas Schmidt