Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy

Hanson-Heine, Magnus W.D. and George, Michael W. and Besley, Nicholas A. (2016) Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy. Journal of Chemical Physics . ISSN 1089-7690 (In Press)

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Abstract

The accuracy of non-resonant and resonant (resonant inelastic X-ray scattering) X-ray emission spectra simulated based upon Kohn-Sham density functional theory is assessed. Accurate non-resonant X-ray emission spectra with the correct energy scale are obtained when short-range corrected exchange-correlation functionals designed for the calculation of X-ray absorption spectroscopy are used. It is shown that this approach can be extended to simulate resonant inelastic X-ray scattering by using a reference determinant that describes a core-excited state. For this spectroscopy, it is found that a standard hybrid functional, B3LYP, gives accurate spectra that reproduce the features observed in experiment. However, the ability to correctly describe subtle changes in the spectra arising from different intermediate states is more challenging and requires averaging over conformations from a molecular dynamics simulation. Overall, it is demonstrated that accurate non-resonant and resonant X ray emission spectra can be simulated directly from Kohn-Sham density functional theory.

Item Type: Article
Schools/Departments: University of Nottingham Ningbo China > Faculty of Science and Engineering > Department of Chemical and Environmental Engineering
University of Nottingham, UK > Faculty of Science > School of Chemistry
Depositing User: Eprints, Support
Date Deposited: 17 Feb 2017 11:13
Last Modified: 17 Feb 2017 12:15
URI: http://eprints.nottingham.ac.uk/id/eprint/40633

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