Polarization propagator for X-ray spectra
Polarization propagator for X-ray spectra
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DOI：
10.1103/physrevlett.97.143001
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发表时间：
2006-10-06
影响因子：
8.6
通讯作者：
Agren, Hans
中科院分区：
文献类型：
--
作者：
Ekstrom, Ulf;Norman, Patrick;Agren, Hans
在密度泛函理论中概述并实现了 X 射线光谱的偏振传播器。它基于谐振会聚一阶偏振传播器方法的公式，该方法使得可以直接计算特定频率下的 X 射线吸收截面，而无需明确解决激发态。预测的 X 射线光谱的质量仅与所应用的密度泛函类型相关，而无需对动态弛豫效应进行任何单独处理。
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.