Orateur
Valerio Olevano
(CNRS, Institut NEEL)
Description
X-ray photoelectron spectroscopy (XPS) measures electron removal (quasiparticle) energies, providing direct access to core and valence electron binding energies, hence probing the electronic structure. We present the benchmark of 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.
Auteurs principaux
M.
Iskander Mukatayev
(UGA, CEA-Leti)
Dr
Benoît Sklénard
(CEA-Leti, UGA)
Valerio Olevano
(CNRS, Institut NEEL)
Dr
Jing Li
(CEA-Leti, UGA)
