Towards high-resolution X-ray scattering as a probe of electron correlation
<p>X-ray scattering cross sections are calculated using a range of increasingly correlated methods: Hartree–Fock (HF), complete active space self-consistent field (CASSCF), Monte Carlo configuration interaction (MCCI), and full configuration interaction (FCI). Even for the seemingly...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
Royal Society of Chemistry
2022
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| _version_ | 1797108873304211456 |
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| author | Moreno Carrascosa, A Coe, JP Simmermacher, M Paterson, MJ Kirrander, A |
| author_facet | Moreno Carrascosa, A Coe, JP Simmermacher, M Paterson, MJ Kirrander, A |
| author_sort | Moreno Carrascosa, A |
| collection | OXFORD |
| description | <p>X-ray scattering cross sections are calculated using a range of increasingly correlated methods: Hartree–Fock (HF), complete active space self-consistent field (CASSCF), Monte Carlo configuration interaction (MCCI), and full configuration interaction (FCI). Even for the seemingly straightforward case of ground state Ne, the accuracy of the total scattering is significantly better with a more correlated wavefunction. Scanning the bond distance in ground state CO shows that the total scattering signal tracks the multireference character. We examine the convergence of the elastic, inelastic, and total scattering of O<small><sub>3</sub></small>. Overall, the inelastic and total components are found to be the most sensitive to the strength of correlation. Our results suggest that highly accurate measurement of X-ray scattering could provide a sensitive probe of pair-wise correlation between electrons.</p> |
| first_indexed | 2024-03-07T07:34:11Z |
| format | Journal article |
| id | oxford-uuid:f13ab40c-d267-4657-8347-231d576e5a9b |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T07:34:11Z |
| publishDate | 2022 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | oxford-uuid:f13ab40c-d267-4657-8347-231d576e5a9b2023-02-15T16:19:45ZTowards high-resolution X-ray scattering as a probe of electron correlationJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:f13ab40c-d267-4657-8347-231d576e5a9bEnglishSymplectic ElementsRoyal Society of Chemistry2022Moreno Carrascosa, ACoe, JPSimmermacher, MPaterson, MJKirrander, A<p>X-ray scattering cross sections are calculated using a range of increasingly correlated methods: Hartree–Fock (HF), complete active space self-consistent field (CASSCF), Monte Carlo configuration interaction (MCCI), and full configuration interaction (FCI). Even for the seemingly straightforward case of ground state Ne, the accuracy of the total scattering is significantly better with a more correlated wavefunction. Scanning the bond distance in ground state CO shows that the total scattering signal tracks the multireference character. We examine the convergence of the elastic, inelastic, and total scattering of O<small><sub>3</sub></small>. Overall, the inelastic and total components are found to be the most sensitive to the strength of correlation. Our results suggest that highly accurate measurement of X-ray scattering could provide a sensitive probe of pair-wise correlation between electrons.</p> |
| spellingShingle | Moreno Carrascosa, A Coe, JP Simmermacher, M Paterson, MJ Kirrander, A Towards high-resolution X-ray scattering as a probe of electron correlation |
| title | Towards high-resolution X-ray scattering as a probe of electron correlation |
| title_full | Towards high-resolution X-ray scattering as a probe of electron correlation |
| title_fullStr | Towards high-resolution X-ray scattering as a probe of electron correlation |
| title_full_unstemmed | Towards high-resolution X-ray scattering as a probe of electron correlation |
| title_short | Towards high-resolution X-ray scattering as a probe of electron correlation |
| title_sort | towards high resolution x ray scattering as a probe of electron correlation |
| work_keys_str_mv | AT morenocarrascosaa towardshighresolutionxrayscatteringasaprobeofelectroncorrelation AT coejp towardshighresolutionxrayscatteringasaprobeofelectroncorrelation AT simmermacherm towardshighresolutionxrayscatteringasaprobeofelectroncorrelation AT patersonmj towardshighresolutionxrayscatteringasaprobeofelectroncorrelation AT kirrandera towardshighresolutionxrayscatteringasaprobeofelectroncorrelation |