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X-ray photoelectron spectroscopy (XPS) measures electron removal energies,providing direct access to core and valence electron binding energies, henceprobing the electronic structure. In this work, we benchmark for the first timethe ab initio many-body GW approximation on the complete electron bindingenergies of noble gas atoms (He-Rn), which spans 100~keV. Our resultsdemonstrate 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 of4.7%). Such results also imply the correlations of $d$ electrons are very welldescribed by GW.

Electron removal energies in noble gas atoms up to 100 keV: ab initio GW vs XPS