论文标题
全电子多体方法，用于共振非弹性X射线散射
All-electron many-body approach to resonant inelastic x-ray scattering
论文作者
论文摘要
我们提出了共鸣的非弹性X射线散射（RIX）横截面的形式主义。在极化矩阵元素方面，由此产生的紧凑型表达，特别是在全电子多体扰动理论（MBPT）框架中实现，这在令人兴奋的全电力软件包中实现。借助钻石的碳k边缘rix和$β-\ mathrm {ga_2 o_3} $的氧气k边缘rix，我们证明了rixs光谱中电子孔相关性和原子相干性的重要性。
We present a formalism for the resonant inelastic x-ray scattering (RIXS) cross section. The resulting compact expression in terms of polarizability matrix elements, particularly lends itself to the implementation in an all-electron many-body perturbation theory (MBPT) framework, which is realized in the full-potential package exciting. With the carbon K edge RIXS of diamond and the oxygen K edge RIXS of $β-\mathrm{Ga_2 O_3}$, respectively, we demonstrate the importance of electron-hole correlation and atomic coherence in the RIXS spectra.
