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Deorbitalization of two-indicator-function meta-GGA exchange-correlation functionals

ORAL

Abstract

De-orbitalization of orbital-dependent meta-GGA exchange-correlation (XC) approximations is, by now, a demonstrably successful strategy to reduce the cost of ab initio MD simulations with such functionals and reconnect them to pure Kohn-Sham (local potential) analysis. De-orbitalization replaces the KS kinetic energy density in a meta-GGA with an explicit function of the density n(r), its gradient, and its Laplacian. The success is incomplete however: neither TPSS, original Tao-Mo, revised Tao-Mo (revTM), or revised-regularized TM (rregTM) functionals deorbitalize accurately with the prescription of Phys. Rev. A 96, 052512 (2017) for molecules. Strangely, solid deorbitalization [Phys. Rev. B 102, 121109 (2020)] fails completely for original TM, but is not too bad for rregTM. Both TPSS and all the TM variants are distinct in having two iso-orbital indicators, which seems to be the barrier. We discuss the implications, as well as the effects of pseudo-potential choice and refinement of deorbitalizers.

Presenters

  • Hector I Francisco Rodriguez

    University of Florida

Authors

  • Hector I Francisco Rodriguez

    University of Florida

  • Samuel B Trickey

    University of Florida

  • Antonio C Cancio

    BSU, Ball State University