Research plans

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.

Graphic showing increase in system size with low-scaling, exascale-ready algorithms
Scheme of XPS and XAS process

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.

The work of the group will focus on method development and implementation in the FHI-aims program package and also on the development of stand-alone libraries within the NOMAD initiative.