First-Principles Modeling of Electronic Structure and Near-Edge X-Ray Spectroscopy
Material Measurement Laboratory, Materials Measurement Science Division
NIST only participates in the February and August reviews.
We are interested in the connection between electronic structure and the near-edge x-ray spectra of materials. This project will involve carrying out first-principles calculations of x-ray absorption (XAS) and resonant inelastic x-ray scattering (RIXS) using the Bethe-Salpeter equation approach. It will also involve developing new approaches and approximations to improve the predictive power of such calculations. This project will be carried out in close collaboration with experimentalists, providing close feedback and the opportunity for new predictions to guide subsequent measurements.