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

被引：59

作者：

Kadek, Marius ^{[1
]}

Konecny, Lukas ^{[2
]}

Gao, Bin ^{[1
]}

Repisky, Michal ^{[1
]}

Ruud, Kenneth ^{[1
]}

机构：

[1] Univ Tromso, Dept Chem, Ctr Theoret & Computat Chem, N-9037 Tromso, Norway

[2] Comenius Univ, Fac Nat Sci, Dept Inorgan Chem, Bratislava, Slovakia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 35期

基金：

芬兰科学院; 欧洲研究理事会;

关键词：

CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; FUNCTIONAL THEORY; FINE-STRUCTURE; SPECTRA; EXCITATIONS; PHOTOIONIZATION; SCATTERING; EXCHANGE; ENERGY;

D O I：

10.1039/c5cp03712c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：22566 / 22570

页数：5

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