X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
文献情報
Marius Kadek, Lukas Konecny, Bin Gao, Michal Repisky, Kenneth Ruud
The solution of the Liouville–von Neumann equation in the relativistic Dirac–Kohn–Sham density matrix formalism is presented and used to calculate X-ray absorption cross sections. Both dynamical relaxation effects and spin–orbit corrections are included, as demonstrated by calculations of the X-ray absorption of SF6 near the sulfur L2,3-edges. We also propose an analysis facilitating the interpretation of spectral transitions from real-time simulations, and a selective perturbation that eliminates nonphysical excitations that are artifacts of the finite basis representation.
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