Spin-currents via the gauge-principle for meta-generalized-gradient exchange-correlation functionals
arxiv(2024)
摘要
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.
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