激发核能级光谱学

C. Draxl, C. Cocchi
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引用次数: 2

摘要

我们描述了一种由多体摄动理论提供的获得x射线吸收光谱的从头算方法,以及它在全电子框架内的实现。采用Bethe-Salpeter方程,我们在广泛的材料类别中处理来自不同吸收边的激发,分析激子结合强度和特征。我们还讨论了超级单体核孔方法何时可能失败。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
exciting core-level spectroscopy
We delineate an ab initio approach for obtaining x-ray absorption spectra as provided by many-body perturbation theory, together with its realization within an all-electron framework. Employing the Bethe-Salpeter equation, we address excitations from different absorption edges in a broad range of material classes, analyzing exciton binding strengths and character. We also discuss when the supercell core-hole approach is likely to fail.
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