2024/01/15 by Jacques K. Desmarais, Desmarais, Jacques K., Jefferson Maul +9
Materials Science · Physics and Astronomy · Chemistry · #Magnetism in coordination complexes #Advanced Chemical Physics Studies #Inorganic Fluorides and Related Compounds
paper · pdf · doi:10.48550/arxiv.2401.07581
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron density: the exchange-correlation energy. This functional satisfies known exact conditions that guide the derivation of approximations. The strongly-constrained-appropriately-normed (SCAN) approximation stands out as a successful, modern, example. In this work, we demonstrate how the SU(2) gauge-invariance of the exchange-correlation functional in spin current density functional theory allows us to add an explicit dependence on spin currents in the SCAN functional (here called JSCAN) -- and similar meta-generalized-gradient functional approximations -- solely invoking first principles. In passing, a spin-current dependent generalization of the electron localization function (here called JELF) is also derived. The extended forms are implemented in a developer's version of the Crystal23 program. Applications on molecules and materials confirm the practical relevance of the extensions.