Issue 35, 2015

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

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

Article information

Article type
Communication
Submitted
26 Jun 2015
Accepted
04 Aug 2015
First published
07 Aug 2015
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2015,17, 22566-22570

Author version available

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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