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

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-cor...

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Main Authors:	Hanson-Heine, Magnus W.D., George, Michael W., Besley, Nicholas A.
Format:	Article
Language:	English English
Published:	American Institute of Physics 2017
Online Access:	http://eprints.nottingham.ac.uk/40633/ http://eprints.nottingham.ac.uk/40633/ http://eprints.nottingham.ac.uk/40633/ http://eprints.nottingham.ac.uk/40633/8/kohn-sham.pdf http://eprints.nottingham.ac.uk/40633/1/KS-XES.pdf

id	nottingham-40633
recordtype	eprints
spelling	nottingham-406332018-06-05T17:31:04Z http://eprints.nottingham.ac.uk/40633/ 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. 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. American Institute of Physics 2017-03-07 Article PeerReviewed application/pdf en cc_by http://eprints.nottingham.ac.uk/40633/8/kohn-sham.pdf application/pdf en http://eprints.nottingham.ac.uk/40633/1/KS-XES.pdf Hanson-Heine, Magnus W.D. and George, Michael W. and Besley, Nicholas A. (2017) Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy. Journal of Chemical Physics, 146 (9). 094106. ISSN 1089-7690 http://aip.scitation.org/doi/10.1063/1.4977178 doi:10.1063/1.4977178 doi:10.1063/1.4977178
repository_type	Digital Repository
institution_category	Local University
institution	University of Nottingham Malaysia Campus
building	Nottingham Research Data Repository
collection	Online Access
language	English English
description	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.
format	Article
author	Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A.
spellingShingle	Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy
author_facet	Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A.
author_sort	Hanson-Heine, Magnus W.D.
title	Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy
title_short	Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy
title_full	Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy
title_fullStr	Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy
title_full_unstemmed	Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy
title_sort	kohn-sham density functional theory calculations of non-resonant and resonant x-ray emission spectroscopy
publisher	American Institute of Physics
publishDate	2017
url	http://eprints.nottingham.ac.uk/40633/ http://eprints.nottingham.ac.uk/40633/ http://eprints.nottingham.ac.uk/40633/ http://eprints.nottingham.ac.uk/40633/8/kohn-sham.pdf http://eprints.nottingham.ac.uk/40633/1/KS-XES.pdf
first_indexed	2018-09-06T13:07:45Z
last_indexed	2018-09-06T13:07:45Z
_version_	1610863623941390336

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

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