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Relativistic short-range exchange energy functionals beyond the local-density approximation.
Metadata
Journaljournal of chemical physics2.991Date
2020-Jun-07
Publication Type
Journal Article
Volume
2020-Jun-07 / 152 : 214106
Author
Paquier J 1, Giner E 1, Toulouse J 1
Affiliation

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PMIDMESH
Abstract
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range local-density approximation exchange functional for large range-separation parameters by using the on-top exchange pair density as a new variable. We also develop a relativistic short-range generalized-gradient approximation exchange functional that further increases the accuracy for small range-separation parameters. Tests on the helium, beryllium, neon, and argon isoelectronic series up to high nuclear charges show that the latter functional gives exchange energies with a maximal relative percentage error of 3%. The development of this exchange functional represents a step forward for the application of four-component relativistic range-separated density-functional theory to chemical compounds with heavy elements.
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J Chem Physjournal of chemical physics
Metadata
LocationUnited States
FromAMER INST PHYSICS

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