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• W3104003306 abstract "We lay out the extension of range-separated density-functional theory to a four-component relativistic frame-work using a Dirac-Coulomb-Breit Hamiltonian in the no-pair approximation. This formalism combines a wave-function method for the long-range part of the electron-electron interaction with a density(-current) functionalfor the short-range part of the interaction. We construct for this formalism a short-range exchange local-densityapproximation based on calculations on a relativistic homogeneous electron gas with a modified Coulomb-Breitelectron-electron interaction. More specifically, we provide the relativistic short-range Coulomb and Breit ex-change energies per particle of the relativistic homogeneous electron gas in the form of Pad e approximantswhich are systematically improvable to arbitrary accuracy. These quantities, as well as the associated effectiveCoulomb-Breit exchange hole, show the important impact of relativity on short-range exchange effects for highdensities." @default.
• W3104003306 created "2020-11-23" @default.
• W3104003306 creator A5031112171 @default.
• W3104003306 creator A5054384008 @default.
• W3104003306 date "2018-11-06" @default.
• W3104003306 modified "2023-09-25" @default.
• W3104003306 title "Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation" @default.
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• W3104003306 doi "https://doi.org/10.1063/1.5049773" @default.
• W3104003306 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30408990" @default.
• W3104003306 hasPublicationYear "2018" @default.
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