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Offset-corrected Δ-Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in molecules and solids

 
: Walter, M.; Moseler, M.; Pastewka, L.

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Preprint (PDF; )

Physical Review. B 94 (2016), No.4, Art. 041112(R)
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
Deutsche Forschungsgemeinschaft DFG
PA 2023/2
Deutsche Forschungsgemeinschaft DFG
MO 879/17
English
Journal Article, Electronic Publication
Fraunhofer IWM ()

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 (ΔKS) scheme corrected by offsets that are highly transferable. These offsets depend on core level and atomic species and can be determined by comparing ΔKS 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.

: http://publica.fraunhofer.de/documents/N-421830.html