Short‐range correlation energy of the relativistic homogeneous electron gas

Julien Paquier (1) , Julien Toulouse (1, 2)

1 LCT - Laboratoire de chimie théorique
2 IUF - Institut universitaire de France

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.

Domaines: Chimie théorique et/ou physique; Chimie-Physique [physics.chem-ph]; Matière Condensée [cond-mat]

Julien Paquier, Julien Toulouse. Short‐range correlation energy of the relativistic homogeneous electron gas. International Journal of Quantum Chemistry, 2021, ⟨10.1002/qua.26685⟩. ⟨hal-03234781⟩