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physics.chem-ph2025
Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
Richard Kang, Leonardo A. Cunha, Diptarka Hait +1
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as…
physics.chem-ph2021★ 48 cited
Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy
Leonardo A. Cunha, Diptarka Hait, Richard Kang +2
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact…