Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory
Lukas Konecny, Jan Vı́cha, Stanislav Komorovský, Kenneth Ruud, Michal Repiský
Abstract
], and resolve the broad bands into separated lines, allowing an interpretation based on ligand field theory and double point groups. These results support 4c-DR-TDDFT as a reliable method for calculating and analyzing X-ray absorption spectra of chemically interesting systems, advance the accuracy of state-of-the art relativistic DFT approaches, and provide a reference for benchmarking more approximate techniques.
Topics & Concepts
Time-dependent density functional theoryChemistryDensity functional theorySpectral lineRelativistic quantum chemistryAbsorption spectroscopyHamiltonian (control theory)Atomic physicsAtomic orbitalPhysicsQuantum mechanicsElectronComputational chemistryMathematicsMathematical optimizationLanthanide and Transition Metal ComplexesX-ray Spectroscopy and Fluorescence AnalysisMagnetism in coordination complexes