The goal of the group will be to develop highly accurate theoretical methods for core-level spectroscopy of complex materials. The project will focus on X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS), which are powerful tools for materials characterization. However, the experimental spectra are generally difficult to interpret without aid from predictive theoretical models.
The Emmy-Noether group will advance highly accurate GW-based methods for the prediction of XPS and XAS, including light and heavy elements. The project will push GW-based methods to previously inaccessible system sizes by developing low-scaling algorithms and exploiting the computational power of the new generation of exascale supercomputers.