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  4. Offset-corrected D-Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in molecules and solids
 
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2016
Journal Article
Title

Offset-corrected D-Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in 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 D-Kohn-Sham (DKS) scheme corrected by offsets that are highly transferable. These offsets depend on core level and atomic species and can be determined by comparing DKS 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.
Author(s)
Walter, M.
Moseler, M.
Pastewka, L.
Journal
Physical Review. B  
Funder
Deutsche Forschungsgemeinschaft DFG  
Deutsche Forschungsgemeinschaft DFG  
Open Access
DOI
10.1103/PhysRevB.94.041112
Link
Link
Language
English
Fraunhofer-Institut für Werkstoffmechanik IWM  
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