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Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach
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 four-component (4c) Dirac-Coulomb Hamiltonian and a modern atomic mean-field exact two-component (amfX2C) Hamiltonian mod
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