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Theoretical Calculations of Near-Edge X-ray Spectra


The calculated resonant inelastic x-ray scattering (RIXS) spectra of the sulfur L23 edge of CdS. The RIXS intensity is shown as a function of both incident and emitted x-ray energies.

We are interested in first-principles calculations of near-edge x-ray spectra, including absorption and resonant inelastic scattering. Our goal is predictive modeling where the kind and location of atoms are the only adjustable parameters. We make use of and contribute to the ocean code.

We have two main interests in theoretical spectroscopy. First, we help with the interpretation and understanding of experimental measurements. Calculations allow for precise control over the sample, giving a concrete connection between structure and spectra. Second, calculated x-ray spectra provide validation and critiques of the underlying approximations in density functional theory, the workhorse of computational materials by design.

Related NIST Projects

X-ray Spectroscopy and Electronic Structure of Solids


Related Publications

Bethe-Salpeter equation calculations of core excitation spectra

Efficient implementation of core-excitation Bethe–Salpeter equation calculations

Advances in the ocean-3 spectroscopy package




Created February 15, 2018, Updated August 15, 2023