A time-dependent density functional theory protocol for resonant inelastic X-ray scattering calculations
Daniel R. Nascimento,
Elisa Biasin,
Benjamin Poulter
et al.
Abstract:We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state. These quantities are the necessary ingredients to solve the Kramers-Heisenberg equation for resonant inelastic X-ray scattering (RIXS) and several other types of two-photon spectroscopies. The procedure is based on the pseudo-wavefunction approach, where TDDFT eigenstates are treated as a configuration interaction… Show more
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