Offset-corrected $Δ$-Kohn-Sham scheme for the prediction of X-ray photoelectron spectra of molecules and solids

Abstract

Absolute binding energies of core electrons in molecules and bulk materials can be efficiently calculated by spin paired density-function theory employing a $Δ$ Kohn-Sham ($Δ$KS) scheme corrected by offsets that are highly transferable. These offsets depend on core level and atomic species and can be determined by comparing $Δ$KS energies to experimental molecular X-ray photoelectron spectra. We demonstrate the correct prediction of absolute and relative binding energies on a wide range of molecules, metals and insulators.