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

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

Research output: Journal PublicationArticlepeer-review

19 Citations (Scopus)
1 Downloads (Pure)

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.

Original languageEnglish
Article number094106
JournalJournal of Chemical Physics
Volume146
Issue number9
DOIs
Publication statusPublished - 7 Mar 2017

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry

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