Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum.
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the dynamic ion structure factor of warm solid density aluminum at T=0.5 eV and T=5 eV. We validate the OF DFT method in the warm dense matter regime through comparison of the static and thermodynamic p...
| Những tác giả chính: | , , , , , |
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| Định dạng: | Journal article |
| Ngôn ngữ: | English |
| Được phát hành: |
2013
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| _version_ | 1826279955761201152 |
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| author | White, T Richardson, S Crowley, B Pattison, L Harris, J Gregori, G |
| author_facet | White, T Richardson, S Crowley, B Pattison, L Harris, J Gregori, G |
| author_sort | White, T |
| collection | OXFORD |
| description | Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the dynamic ion structure factor of warm solid density aluminum at T=0.5 eV and T=5 eV. We validate the OF DFT method in the warm dense matter regime through comparison of the static and thermodynamic properties with the more complete Kohn-Sham DFT. This extension of OF DFT to dynamic properties indicates that previously used models based on classical molecular dynamics may be inadequate to capture fully the low frequency dynamics of the response function. |
| first_indexed | 2024-03-07T00:06:32Z |
| format | Journal article |
| id | oxford-uuid:77baca1e-829f-4009-8e3e-ba9580e93133 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T00:06:32Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | oxford-uuid:77baca1e-829f-4009-8e3e-ba9580e931332022-03-26T20:26:01ZOrbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:77baca1e-829f-4009-8e3e-ba9580e93133EnglishSymplectic Elements at Oxford2013White, TRichardson, SCrowley, BPattison, LHarris, JGregori, GHere, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the dynamic ion structure factor of warm solid density aluminum at T=0.5 eV and T=5 eV. We validate the OF DFT method in the warm dense matter regime through comparison of the static and thermodynamic properties with the more complete Kohn-Sham DFT. This extension of OF DFT to dynamic properties indicates that previously used models based on classical molecular dynamics may be inadequate to capture fully the low frequency dynamics of the response function. |
| spellingShingle | White, T Richardson, S Crowley, B Pattison, L Harris, J Gregori, G Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum. |
| title | Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum. |
| title_full | Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum. |
| title_fullStr | Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum. |
| title_full_unstemmed | Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum. |
| title_short | Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum. |
| title_sort | orbital free density functional theory simulations of the dynamic structure factor of warm dense aluminum |
| work_keys_str_mv | AT whitet orbitalfreedensityfunctionaltheorysimulationsofthedynamicstructurefactorofwarmdensealuminum AT richardsons orbitalfreedensityfunctionaltheorysimulationsofthedynamicstructurefactorofwarmdensealuminum AT crowleyb orbitalfreedensityfunctionaltheorysimulationsofthedynamicstructurefactorofwarmdensealuminum AT pattisonl orbitalfreedensityfunctionaltheorysimulationsofthedynamicstructurefactorofwarmdensealuminum AT harrisj orbitalfreedensityfunctionaltheorysimulationsofthedynamicstructurefactorofwarmdensealuminum AT gregorig orbitalfreedensityfunctionaltheorysimulationsofthedynamicstructurefactorofwarmdensealuminum |