Correlation energy of the paramagnetic electron gas at the thermodynamic limit
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are determined using Slater-Jastrow-backflow trial wave functio...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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American Physical Society
2023
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| _version_ | 1826309722824769536 |
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| author | Azadi, S Drummond, ND Vinko, SM |
| author_facet | Azadi, S Drummond, ND Vinko, SM |
| author_sort | Azadi, S |
| collection | OXFORD |
| description | The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation
energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high
density. Ground state energies in finite cells are determined using Slater-Jastrow-backflow trial
wave functions, and finite-size errors are removed using twist-averaged boundary conditions and
extrapolation of the energy per particle to the thermodynamic limit of infinite system size. Our
correlation energies in the thermodynamic limit are more accurate than previous results. The present
diffusion quantum Monte Carlo energies, together with our recently reported [Phys. Rev. B 105,
245135 (2022)] results at low density, are used to parameterize the correlation energy of the electron
gas using a functional form that satisfies the exact asymptotic behavior at high density. |
| first_indexed | 2024-03-07T07:39:58Z |
| format | Journal article |
| id | oxford-uuid:ce01d9ab-3968-42a0-b02f-a76e2c1385c2 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T07:39:58Z |
| publishDate | 2023 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | oxford-uuid:ce01d9ab-3968-42a0-b02f-a76e2c1385c22023-04-12T11:44:35ZCorrelation energy of the paramagnetic electron gas at the thermodynamic limitJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:ce01d9ab-3968-42a0-b02f-a76e2c1385c2EnglishSymplectic ElementsAmerican Physical Society2023Azadi, SDrummond, NDVinko, SMThe variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are determined using Slater-Jastrow-backflow trial wave functions, and finite-size errors are removed using twist-averaged boundary conditions and extrapolation of the energy per particle to the thermodynamic limit of infinite system size. Our correlation energies in the thermodynamic limit are more accurate than previous results. The present diffusion quantum Monte Carlo energies, together with our recently reported [Phys. Rev. B 105, 245135 (2022)] results at low density, are used to parameterize the correlation energy of the electron gas using a functional form that satisfies the exact asymptotic behavior at high density. |
| spellingShingle | Azadi, S Drummond, ND Vinko, SM Correlation energy of the paramagnetic electron gas at the thermodynamic limit |
| title | Correlation energy of the paramagnetic electron gas at the thermodynamic limit |
| title_full | Correlation energy of the paramagnetic electron gas at the thermodynamic limit |
| title_fullStr | Correlation energy of the paramagnetic electron gas at the thermodynamic limit |
| title_full_unstemmed | Correlation energy of the paramagnetic electron gas at the thermodynamic limit |
| title_short | Correlation energy of the paramagnetic electron gas at the thermodynamic limit |
| title_sort | correlation energy of the paramagnetic electron gas at the thermodynamic limit |
| work_keys_str_mv | AT azadis correlationenergyoftheparamagneticelectrongasatthethermodynamiclimit AT drummondnd correlationenergyoftheparamagneticelectrongasatthethermodynamiclimit AT vinkosm correlationenergyoftheparamagneticelectrongasatthethermodynamiclimit |