论文标题
贵族原子中的电子去除能高达100 keV：从头开始GW与XPS
Electron removal energies in noble gas atoms up to 100 keV: ab initio GW vs XPS
论文作者
论文摘要
X射线光电子光谱（XPS）测量电子去除能，可直接访问核心和价电子结合能，因此探测了电子结构。在这项工作中，我们首次基于跨越100〜KEV的贵重气原子（He-rn）的完整电子结合能多体GW近似。我们的结果表明，通过系统地恢复密度功能理论（DFT，14％的误差）或Hartree-Fock（HF，HF，错误，4.7％）的高估，GW在XPS结合能中的准确性在1.2％以内的准确性。此类结果也意味着GW很好地描述了$ d $电子的相关性。
X-ray photoelectron spectroscopy (XPS) measures electron removal energies, providing direct access to core and valence electron binding energies, hence probing the electronic structure. In this work, we benchmark for the first time the ab initio many-body GW approximation on the complete electron binding energies of noble gas atoms (He-Rn), which spans 100~keV. Our results demonstrate that GW achieves an accuracy within 1.2% in XPS binding energies, by systematically restoring the underestimation from density-functional theory (DFT, error of 14%) or the overestimation from Hartree-Fock (HF, error of 4.7%). Such results also imply the correlations of $d$ electrons are very well described by GW.
