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Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects to study K-edge spectra of third period
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