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Core-level spectra of 1s electrons of elements heavier than Ne showsignificant relativistic effects. We combine advances in orbital optimized DFT(OO-DFT) with the spin-free exact two-component (X2C) model for scalarrelativistic effects, to study K-edge spectra of third period elements.OO-DFT/X2C is found to be quite accurate at predicting energies, yielding $\sim0.5$ eV RMS error vs experiment with the modern SCAN (and related) functionals.This marks a significant improvement over the $>50$ eV deviations that aretypical for the popular time-dependent DFT (TDDFT) approach. Consequently,experimental spectra are quite well reproduced by OO-DFT/X2C, sans empiricalshifts for alignment. OO-DFT/X2C combines high accuracy with ground state DFTcost and is thus a promising route for computing core-level spectra of thirdperiod elements. We also explored K and L edges of 3d transition metals toidentify limitations of the OO-DFT/X2C approach in modeling the spectra ofheavier atoms.

Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy