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

Hanson-Heine, Magnus W.D.; George, Michael W.; Besley, Nicholas A.

Authors

Nicholas A. Besley



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.

Citation

Hanson-Heine, M. W., George, M. W., & Besley, N. A. (2017). Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy. Journal of Chemical Physics, 146(9), https://doi.org/10.1063/1.4977178

Journal Article Type Article
Acceptance Date Feb 6, 2016
Online Publication Date Mar 3, 2017
Publication Date Mar 7, 2017
Deposit Date Feb 17, 2017
Publicly Available Date Mar 3, 2017
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher AIP Publishing
Peer Reviewed Peer Reviewed
Volume 146
Issue 9
Article Number 094106
DOI https://doi.org/10.1063/1.4977178
Public URL http://eprints.nottingham.ac.uk/id/eprint/40633
Publisher URL http://aip.scitation.org/doi/10.1063/1.4977178
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0





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