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Issue 35, 2015
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X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix

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Abstract

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.

Graphical abstract: X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix

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Publication details

The article was received on 26 Jun 2015, accepted on 04 Aug 2015 and first published on 07 Aug 2015


Article type: Communication
DOI: 10.1039/C5CP03712C
Citation: Phys. Chem. Chem. Phys., 2015,17, 22566-22570
  • Open access: Creative Commons BY license
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    X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix

    M. Kadek, L. Konecny, B. Gao, M. Repisky and K. Ruud, Phys. Chem. Chem. Phys., 2015, 17, 22566
    DOI: 10.1039/C5CP03712C

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