Computation of Resonant Inelastic X-Ray Scattering in the condensed phase across the whole periodic table

点击翻译按钮获取中文摘要

Resonant Inelastic X-ray Scattering (RIXS) allows for detailed insights into the electronic structure of molecular species. Owing to the installation of modern synchrotron radiation sources, it has seen rapid development in recent years. RIXS and other X-ray spectroscopic techniques, however, are alike in that it is very difficult to interpret their spectra without aid from theory. By combining the expertise of the German and French partners, we aim at addressing the accurate calculation of RIXS spectra in light elements, in transition metal complexes, and heavy element systems in the condensed phase. To this end, we propose the development of real-time response methods based on density-functional theory (DFT) and on relativistic equation-of-motion coupled cluster theory for the calculation of RIXS spectra. To account for solvent and crystal environments, these approaches will be combined with quantum-chemical embedding methods based on the frozen-density embedding formalism. These novel computational approaches will be applied to experimentally relevant test cases featuring elements across the whole periodic table, namely amino acids in solution, iron complexes, and uranyl species in the condensed phase.