Wavefunction methods for X-ray processes
Title: Wavefunction methods for X-ray processes
SNIC Project: SNIC 2019/3-586
Project Type: SNIC Medium Compute
Principal Investigator: Marcus Lundberg <marcus.lundberg@kemi.uu.se>
Affiliation: Uppsala universitet
Duration: 2019-12-01 – 2020-12-01
Classification: 10407 10402
Homepage: http://www.kemi.uu.se/forskning/teoretisk-kemi/forskningsomraden/katalys/


X-ray spectroscopy is an element-specific probe that can be used to study transition-metal enzymes and solution catalysts. With new experimental capabilities, it is now possible to collect high-resolution spectral data that directly probe electronic structure. This makes it important to use theoretical methods that include the important spectral effects. We have expanded the use of a method, based on multiconfigurational wavefunction theory, to simulate X-ray spectra of both closed and open-shell systems. With recent implementations of transition intensities beyond the electric dipole approximation, we have expanded our modeling capabilities to a range of new x-ray spectroscopic techniques. Applications range from structural dynamics of iron photosensitizers to the electronic structure of metal-oxo systems capable of solar fuel catalysis. Applications include photosenzSimulations of X-ray spectroscopy will be combined with DFT calculations of electronic and geometric structure