Combined Bethe-Saltpeter equations and time-dependent density-functional theory approach for x-ray absorption calculations

被引:41
作者
Ankudinov, AL [1 ]
Takimoto, Y [1 ]
Rehr, JJ [1 ]
机构
[1] Univ Washington, Dept Phys, Seattle, WA 98195 USA
来源
PHYSICAL REVIEW B | 2005年 / 71卷 / 16期
关键词
D O I
10.1103/PhysRevB.71.165110
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Many-body effects such as local fields and the core-hole interaction can be significant in x-ray absorption spectra even several hundred eV above an absorption edge. The treatment of these effects requires theories beyond the independent-particle approximation, e.g., the Bethe-Saltpeter equation (BSE) or the time-dependent density-functional theory (TDDFT). However the BSE is usually limited to low energies, while the TDDFT often ignores the nonlocality of the core-hole interaction. Here we present a combined approach for the calculations of the x-ray spectra that include both of these effects, together with inelastic losses and self-energy shifts over a wide energy range. The approach is illustrated for a few materials, including metals and oxides.
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页数:8
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