Start-up Funding 2021

Development of GW embedded models for computation of core-levle spectra of 2D materials and interfaces

The EmbeddedCore project will develop accurate theoretical methods for the computation of core-level spectra of advanced 2D materials and interface systems. X-ray photoelectron spectroscopy (XPS) is a powerful tool for materials characterization. However, the experimental spectra are generally difficult to interpret without aid from predictive theoretical methods. Here, I propose to unlock the potential of highly accurate, but computationally very expensive Green’s function theory in the GW approximation for computational core-level spectroscopy of complex materials. This will be achieved by combining the GW formalism with novel embedding methods to ensure computational feasibility, while still accounting for the chemical complexity of the investigated system. The general idea is to apply GW only to a small subsystem, including the effect of the environment on the excitation process by model response functions; see Figure 1. This project complements the efforts of my Emmy-Noether project, which addresses the computational complexity of the algorithms to enable large-scale applications to several hundred up to 1000 atoms. Both strategies can be combined to make even larger systems sizes of > 1000 atoms accessible, such as van-der-Waals (vdW) heterostructures obtained by assembling conjugated 2D metal organic frameworks (2D MOFs) with graphene. Other possible applications are 2D framework structures with several layers or stacked structures.

Principal Investigator

Dr. Dorothea Golze