Luca Bonfirraro

Benchmarking Core-Level X-ray Absorption with MRSF-TDDFT, RASPT2, and Stochastic GAS Using the XABOOM Set

Abstract Rapid advances in X-ray free-electron laser facilities are producing X-ray absorption spectra (XAS) with unprecedented detail, creating a pressing need for theoretical methods that are both accurate and computationally efficient to interpret subtle spectral features. In...