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Calculations of valence electron binding energies using Kohn-Sham theory and transition potentials
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2000 (English)In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, Vol. 106, no 1, 51-63 p.Article in journal (Refereed) Published
Abstract [en]

Motivated by the success in computing X-ray photoelectron binding energies and chemical shifts in the core region we apply the Kohn-Sham density functional and transition potential methodology to calculations of binding energies in the valence electron region. Accurate predictions of binding energies over a large energy interval are obtained for a set of molecules for which the quasi-particle approximation holds, but which still have been considered notoriously difficult. The accuracy is found to be a few tenths of an eV in the outermost valence region, slightly poorer in the intermediate region, and seems to be maintained with increasing size of the system.

Place, publisher, year, edition, pages
2000. Vol. 106, no 1, 51-63 p.
Keyword [en]
Kohn-Sham theory, binding energies, valence electron region, density-functional theory, ab-initio calculations, many-body calculation, ionization-potentials, photoelectron-spectroscopy, photoemission spectrum, sulfur-hexafluoride, exchange-energy, molecules, approximation
URN: urn:nbn:se:kth:diva-19483ISI: 000084744100005OAI: diva2:338175
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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