期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 35, 页码 22566-22570出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp03712c
关键词
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资金
- Research Council of Norway [179568, 214095]
- European Research Council [279619]
- Slovak Research and Development Agency [APVV-0510-12]
- Norwegian supercomputing program NOTUR [NN4654K]
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 L-2,L-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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