Offset-corrected $\Delta$-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 $\Delta$ Kohn-Sham ($\Delta$KS) scheme corrected by offsets that are highly transferable. These offsets depend on core level and atomic species and can be determined by comparing $\Delta$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.

Misspelled author name corrected. Contents unchanged

References in corpus (1)

• Calculation of the graphene C 1$\text{s}$ core level binding energy

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