We develop first-principles theoretical tools for modeling core-level spectroscopies such as X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES), Resonant Inelastic X-ray Scattering (RIXS), and X-ray photo-emission spectroscopy (XPS). Theoretical simulations play a key role in the interpretation of X-ray spectroscopic data obtained at modern light sources, such as the Advanced Light Source. Our simulations are based on a density functional theory framework with inclusion of many-electron contributions to X-ray transition amplitudes and dynamic effects captured using molecular dynamics sampling.
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