Regensburg 2025 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 7: Correlated Electrons: Electronic Structure Calculations
TT 7.10: Vortrag
Montag, 17. März 2025, 17:30–17:45, H31
Calculating core-hole valence electron interactions from ab initio — •Felix Sorgenfrei1, Olle Eriksson1,2, and Patrik Thunström1 — 1Department of Physics and Astronomy, Uppsala University, Sweden — 2Wallenberg Initiative Materials Science for Sustainability (WISE), Uppsala University, Uppsala Sweden
One common approach to simulating X-ray absorption spectra (XAS) for strongly correlated systems is the cluster model, where a model Hamiltonian is described with numerous free parameters. However, when different parameter sets yield the same spectra, drawing definitive conclusions becomes challenging. To overcome this, approaches integrating density functional theory (DFT) or DFT+ methods with the cluster model have been developed, allowing most parameters to be determined ab initio. Nonetheless, the Coulomb interaction between the core-hole and valence electrons (Ucv) remains undetermined from ab initio calculations. In this talk, I will present a method to calculate the screened core-valence interaction using ab initio linear response DFT, offering a more rigorous and predictive framework for XAS simulations.
Keywords: X-ray absorption; multiplet ligand field theory; strongly correlated electrons