Computing L- and M-edge spectra using the DFT/CIS method with spin–orbit coupling

2025/01/01 by Aniket Mandal, John M. Herbert · 1 voice · 2 citations
Physics and Astronomy · #X-ray Spectroscopy and Fluorescence Analysis

paper · pdf · doi:10.1039/d5cp01656h

openalex publication_date 2025/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/26

Abstract

shifts that are typically required when time-dependent (TD-)DFT is applied to core-level excitations. In combination with the core/valence separation approximation and spin-orbit couplings, the DFT/CIS method affords semiquantitative L-edge spectra at CIS cost. Spin-orbit coupling has a qualitative effect on the spectra, as demonstrated for a variety of 3d transition metal systems and main-group compounds. The use of different active orbital spaces helps to facilitate spectral assignments. We find that spin-orbit splitting has a negligible effect on M-edge spectra for 3d transition metal species.

Citations

• A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Cited by

• Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory
• Extended Configuration-Interaction Singles Method with Core/Valence Separation (XCIS-CVS): Core-Level Spectra of Open-Shell Molecules

Discussions

• Did you know that Q-Chem's TD-DFT engine has spin-orbit coupling? Calculate L- and M-edge X-ray and XUV spectra at very low cost! doi.org/10.1039/D5CP... [bsky, 3 points, 0 comments]

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