Short‐range correlation energy of the relativistic homogeneous electron gas

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]
DOI: 10.1002/qua.26685 Publication Date: 2021-05-03T11:46:56Z
ABSTRACT
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.
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