Institute of Theoretical Physics

Our research focuses on determining the fundamental chemical and physical properties of molecules and solids using density functional theory (DFT).
This involves calculating the electron density in the quantum mechanical ground state by solving the Kohn-Sham equations (similar to the Schrödinger equation) on high-performance computing clusters. The Institute of Theoretical Physics operates several of these so-called high-performance computing clusters.
We also carry out Raman spectroscopic measurements on various samples. Inelastic light scattering on matter, which is the basis of Raman spectroscopy, provides information on numerous material properties of the analysed sample. Three Raman spectrometers and lasers with wavelengths in the entire visible range in the institute's own optics laboratory offer optimal conditions for this.

With the two focal points of DFT and Raman, our institute successfully combines theoretical calculations and experimental measurements.