Laplacian-level meta-generalized gradient approximation for solid and liquid metals
Abstract
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 tomore »
- Publication Date:
- Research Org.:
- Temple Univ., Philadelphia, PA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1980348
- Grant/Contract Number:
- SC0012575; DMR-1939528
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 6; Journal Issue: 8; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Materials Science; First-principles calculations; Ferromagnets; Density functional theory; Materials modeling
Citation Formats
Kaplan, Aaron D., and Perdew, John P. Laplacian-level meta-generalized gradient approximation for solid and liquid metals. United States: N. p., 2022.
Web. doi:10.1103/physrevmaterials.6.083803.
Kaplan, Aaron D., & Perdew, John P. Laplacian-level meta-generalized gradient approximation for solid and liquid metals. United States. https://doi.org/10.1103/physrevmaterials.6.083803
Kaplan, Aaron D., and Perdew, John P. Wed .
"Laplacian-level meta-generalized gradient approximation for solid and liquid metals". United States. https://doi.org/10.1103/physrevmaterials.6.083803. https://www.osti.gov/servlets/purl/1980348.
@article{osti_1980348,
title = {Laplacian-level meta-generalized gradient approximation for solid and liquid metals},
author = {Kaplan, Aaron D. and Perdew, John P.},
abstractNote = {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.},
doi = {10.1103/physrevmaterials.6.083803},
journal = {Physical Review Materials},
number = 8,
volume = 6,
place = {United States},
year = {Wed Aug 24 00:00:00 EDT 2022},
month = {Wed Aug 24 00:00:00 EDT 2022}
}
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