Short‐range correlation energy of the relativistic homogeneous electron gas

• DOI: 10.1002/qua.26685
• Publication Date: 2021-05-03T11:46:56Z
• Authors: Julien Paquier; Julien Toulouse
• Keywords: Chemical Physics (physics.chem-ph); FOS: Physical sciences; 02 engineering and technology; Computational Physics (physics.comp-ph); 01 natural sciences; [PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]; [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry; Physics - Chemical Physics; 0103 physical sciences; [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]; [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat]; 0210 nano-technology; Physics - Computational Physics; [PHYS.COND] Physics [physics]/Condensed Matter [cond-mat]

AbstractWe 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.