Resonant Inelastic X-ray Scattering: How Well Does LR-TDDFT Perform?

ABSTRACT: Resonant inelastic X-ray scattering (RIXS) is one of the most information-rich spectroscopic techniques, uniquely capable of probing excited states through their dependence on momentum, energy, and polarization. However, the inherent difficulty in interpreting RIXS signals underlines the critical need for accurate and efficient spectral calculations to facilitate their understanding. While hierarchical wave function-based methods such as the algebraic diagrammatic construction (ADC) scheme for the polarization propagator have shown promising results in the calculation of RIXS spectra, they remain computationally demanding. To enable fast and efficient RIXS calculations, we evaluate the performance of linear-response time-dependent density functional theory (LR-TDDFT). Two LR-TDDFT approach

SUBMITTER: Vitols E 

PROVIDER: S-EPMC12478873 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature