Dresden 2026 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 21: Electron Theory of Magnetism and Correlations (joint session MA/TT)
TT 21.7: Vortrag
Montag, 9. März 2026, 16:45–17:00, POT/0151
Toward ab-initio simulation for resonant inelastic X-ray scattering in strongly correlated materials — •Yun Yen1,2, Matthias Krack2, and Michael Schüler2,3 — 1Institute for Theoretical Physics, Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany — 2PSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland — 3Department of Physics, University of Fribourg, Fribourg, Switzerland
X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) can be used to study low-energy excitations in complex materials, which are challenging to interpret due to strong correlations during the photoexcitation processes. We aim to develop ab-initio methods for XAS and RIXS, by constructing Anderson impurity models using Wannier-based tight-binding parameters and constrained random phase approximation. The spectrums are then computed via exact diagonalization and Krylov subspace methods. We will show a benchmark on spin spiral materials, where the d-d excitation intensity dependence can be related to the onset of magnetic order with the support of our methods.
Keywords: Resonant inelastic X-ray spectroscopy; X-ray absorption spectroscopy; d-d excitation in magnetic materials; exact diagonalization; ab-initio theory