3 papers
physics.chem-ph2026
Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach
Lukas Konecny, Muhammed A. Dada, Daniel R. Nascimento +1
We present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full f…
physics.chem-ph2025
Quantifying the impact of the Tamm-Dancoff approximation on the computed spectra of transition-metal systems
Muhammed A. Dada, Sarah Pak, Matthew N. Ward +2
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electro…
physics.chem-ph2025
Fast simulation of soft x-ray near-edge spectra using a relativistic state-interaction approach: Application to closed-shell transition metal complexes
Sarah Pak, Muhammed A. Dada, Niranjan Govind +1
Spectroscopic techniques based on core-level excitations provide powerful tools for probing molecular and electronic structures with high spatial resolution. However, accurately ca…