GRK Colloquium:
Accurate theoretical methods for structural characterization of complex materials

Spectroscopy is crucial for establishing structure-property relationships as it provides detailed information about the molecular composition and electronic structure of materials. This data is essential for correlating specific structural features with material properties, thereby guiding the design and optimization of new materials. I will discuss our recent advances in accurately predicting core-level and vibrational spectra of complex materials. For core-level spectroscopy, we developed highly accurate but computationally expensive methods based on Green’s function theory in the GW approximation. Calculations for amorphous materials, which require computational models with several hundred atoms, were enabled by devising new efficient algorithms and combining these methods with machine-learning approaches. In addition, I will discuss computational approaches to vibrational spectroscopy that not only allow for the structural characterization of the final layered framework materials but also enable the monitoring of synthesis progress.

Dr. Dorothea Golze