ArticleInorganic chemistry2022
Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory.
Article in Inorganic chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach.Journal of chemical theory and computation · 2026Article
- Deconstructing Chirality: Probing Local and Nonlocal Effects in Azobenzene Derivatives with X-ray Circular Dichroism.The journal of physical chemistry letters · 2025Article
- X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency.The journal of physical chemistry. A · 2025Article
- Evaluating the Impact of the Tamm-Dancoff Approximation on X-ray Spectrum Calculations.Journal of chemical theory and computation · 2024Article
- Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer.Physical chemistry chemical physics : PCCP · 2023Article
- Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost.The journal of physical chemistry. A · 2023Article
- Following a Silent Metal Ion: A Combined X-ray Absorption and Nuclear Magnetic Resonance Spectroscopic Study of the ZnThe journal of physical chemistry letters · 2022Article
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Authors and funding
5 authors.
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Abstract
The simulation of X-ray absorption spectra requires both scalar and spin-orbit (SO) relativistic effects to be taken into account, particularly near L- and M-edges where the SO splitting of core p and d orbitals dominates. Four-component Dirac-Coulomb Hamiltonian-based linear damped response time-dependent density functional theory (4c-DR-TDDFT) calculates spectra directly for a selected frequency region while including the relativistic effects variationally, making the method well suited for X-ray applications. In this work, we show that accurate X-ray absorption spectra near L
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