Laplacian-level meta-generalized gradient approximation for solid and liquid metals

Kaplan, Aaron D.; Perdew, John P.

doi:10.1103/physrevmaterials.6.083803

Title: Laplacian-level meta-generalized gradient approximation for solid and liquid metals

Journal Article · Wed Aug 24 00:00:00 EDT 2022 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.6.083803· OSTI ID:1980348

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Temple Univ., Philadelphia, PA (United States)

In this work, we derive and motivate a Laplacian-level, orbital-free meta-generalized-gradient approximation (LL-MGGA) for the exchange-correlation energy, targeting accurate ground-state properties of sp and sd metallic condensed matter, in which the density functional for the exchange-correlation energy is only weakly nonlocal due to perfect long-range screening. Our model for the orbital-free kinetic energy density restores the fourth-order gradient expansion for exchange to the r² SCAN meta-GGA [Furness et al., J. Phys. Chem. Lett. 11, 8208 (2020)], yielding a LL-MGGA we call OFR2. OFR2 matches the accuracy of SCAN for prediction of common lattice constants and improves the equilibrium properties of alkali metals, transition metals, and intermetallics that were degraded relative to the PBE GGA values by both SCAN and r² SCAN. We compare OFR2 to the r² SCAN -L LL-MGGA [Mejia-Rodriguez and Trickey, Phys. Rev. B 102, 121109(R) (2020)] and show that OFR2 tends to outperform r² SCAN -L for the equilibrium properties of solids, but r² SCAN -L much better describes the atomization energies of molecules than OFR2 does. For best accuracy in molecules and nonmetallic condensed matter, we continue to recommend SCAN and r² SCAN. Numerical performance is discussed in detail, and our paper provides an outlook to machine learning.

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Research Organization:: Temple Univ., Philadelphia, PA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0012575; DMR-1939528

OSTI ID:: 1980348

Journal Information:: Physical Review Materials, Vol. 6, Issue 8; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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