Excited-state potentials for modelling dense plasmas from first principles
The modelling of dense plasmas using finite-temperature density functional theory has proven very successful in determining transport properties and the equation of state of systems where quantum many-body effects and correlations play a key role in their structure. Here we show how excited-state pr...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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IOP Publishing
2021
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| _version_ | 1797107731721617408 |
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| author | Hollebon, PJ Wark, JS Vinko, SM |
| author_facet | Hollebon, PJ Wark, JS Vinko, SM |
| author_sort | Hollebon, PJ |
| collection | OXFORD |
| description | The modelling of dense plasmas using finite-temperature density functional theory has proven very successful in determining transport properties and the equation of state of systems where quantum many-body effects and correlations play a key role in their structure. Here we show how excited-state projector augmented-wave potentials can be used to extend these calculations to explicitly model core-hole states, allowing for the calculation of the electronic structure of a range of integer charge configurations embedded in a dense plasma environment. Our excited-state potentials show good agreement with all-electron calculations at finite-temperatures, motivating their use as an efficient approach in modelling from first principles both the structure of strongly-coupled non-equilibrium plasmas and their interaction with intense X-rays.
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| first_indexed | 2024-03-07T07:18:47Z |
| format | Journal article |
| id | oxford-uuid:b1d17aed-356c-4d05-a744-e913572ac537 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T07:18:47Z |
| publishDate | 2021 |
| publisher | IOP Publishing |
| record_format | dspace |
| spelling | oxford-uuid:b1d17aed-356c-4d05-a744-e913572ac5372022-09-13T08:06:47ZExcited-state potentials for modelling dense plasmas from first principlesJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:b1d17aed-356c-4d05-a744-e913572ac537EnglishSymplectic ElementsIOP Publishing2021Hollebon, PJWark, JSVinko, SMThe modelling of dense plasmas using finite-temperature density functional theory has proven very successful in determining transport properties and the equation of state of systems where quantum many-body effects and correlations play a key role in their structure. Here we show how excited-state projector augmented-wave potentials can be used to extend these calculations to explicitly model core-hole states, allowing for the calculation of the electronic structure of a range of integer charge configurations embedded in a dense plasma environment. Our excited-state potentials show good agreement with all-electron calculations at finite-temperatures, motivating their use as an efficient approach in modelling from first principles both the structure of strongly-coupled non-equilibrium plasmas and their interaction with intense X-rays. |
| spellingShingle | Hollebon, PJ Wark, JS Vinko, SM Excited-state potentials for modelling dense plasmas from first principles |
| title | Excited-state potentials for modelling dense plasmas from first principles |
| title_full | Excited-state potentials for modelling dense plasmas from first principles |
| title_fullStr | Excited-state potentials for modelling dense plasmas from first principles |
| title_full_unstemmed | Excited-state potentials for modelling dense plasmas from first principles |
| title_short | Excited-state potentials for modelling dense plasmas from first principles |
| title_sort | excited state potentials for modelling dense plasmas from first principles |
| work_keys_str_mv | AT hollebonpj excitedstatepotentialsformodellingdenseplasmasfromfirstprinciples AT warkjs excitedstatepotentialsformodellingdenseplasmasfromfirstprinciples AT vinkosm excitedstatepotentialsformodellingdenseplasmasfromfirstprinciples |