Short‐range correlation energy of the relativistic homogeneous electron gas
In: International Journal of Quantum Chemistry International Journal of Quantum Chemistry, Wiley, 2021, ⟨10.1002/qua.26685⟩; (2021-03-31)
Online
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Zugriff:
International audience; We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair approximation. For this, we perform relativistic random-phase-approximation calculations of the correlation energy of the relativistic homogeneous electron gas with a modified electron-electron interaction, we study the high-density behavior, and fit the results to a parametrized expression. The obtained functional should eventually be useful for electronic-structure calculations of strongly correlated systems containing heavy elements.
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Short‐range correlation energy of the relativistic homogeneous electron gas
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| Autor/in / Beteiligte Person: | Paquier, Julien ; Toulouse, Julien ; Laboratoire de chimie théorique (LCT) ; Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) ; Institut Universitaire de France (IUF) ; Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.) |
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| Quelle: | International Journal of Quantum Chemistry International Journal of Quantum Chemistry, Wiley, 2021, ⟨10.1002/qua.26685⟩; (2021-03-31) |
| Veröffentlichung: | HAL CCSD, 2021 |
| Medientyp: | unknown |
| ISSN: | 0020-7608 (print) ; 1097-461X (print) |
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