Polarization propagator for X-ray spectra

被引：109

作者：

Ekstrom, Ulf ^{[1
]}

Norman, Patrick

Carravetta, Vincenzo

Agren, Hans

机构：

[1] Linkoping Univ, Dept Phys Chem & Biol, SE-58183 Linkoping, Sweden

[2] CNR, Area Ric, Ist Proc Chim Fis, I-56124 Pisa, Italy

[3] Royal Inst Technol, Lab Theoret Chem, SE-10691 Stockholm, Sweden

来源：

PHYSICAL REVIEW LETTERS | 2006年 / 97卷 / 14期

关键词：

D O I：

10.1103/PhysRevLett.97.143001

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A polarization propagator for x-ray spectra is outlined and implemented in density functional theory. It rests on a formulation of a resonant-convergent first-order polarization propagator approach which makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited states. The quality of the predicted x-ray spectrum relates only to the type of density functional applied without any separate treatment of dynamical relaxation effects.

引用

页数：4

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