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- W2603425531 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." @default.
- W2603425531 created "2017-04-07" @default.
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- W2603425531 date "2017-03-03" @default.
- W2603425531 modified "2023-10-11" @default.
- W2603425531 title "Kohn-Sham density functional theory calculations of non-resonant and resonant x-ray emission spectroscopy" @default.
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- W2603425531 doi "https://doi.org/10.1063/1.4977178" @default.
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