Meta-GGA Performance in Solids at Almost GGA Cost

Abstract

A recent modification, r${}^2$SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional mostly eliminates numerical instabilities and attendant integration grid sensitivities exhibited by SCAN. Here we show that the successful deorbitalization of SCAN to SCAN-L (SCAN with density Laplacian dependence) carries over directly to yield r${}^2$SCAN-L. A major benefit is that the high iteration counts that hindered use of SCAN-L are eliminated in r${}^2$SCAN-L. It therefore is a computationally much faster meta-GGA than its orbital-dependent antecedent. Validation data for molecular heats of formation, bond lengths, and vibration frequencies (G3/99X, T96-R, T82-F test sets respectively) and on lattice constants, and cohesive energies (for 55 solids) and bulk moduli (for 40 solids) are provided. In addition, we show that the over-magnetization of bcc Fe from SCAN persists in r${}^2$SCAN but does not appear in r${}^2$SCAN-L, just as with SCAN-L.

arXiv comment4 pages. For associated Supplemental Material file see http://www.qtp.ufl.edu/ofdft/research/publications.shtml

References in corpus (14)

• NWChem: Past, Present, and Future
• Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
• SCAN+rVV10: A promising van der Waals density functional
• Regularized SCAN functional
• Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
• More-Realistic Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme
• Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
• Performance of the strongly constrained and appropriately normed density functional for solid-state materials
• Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy
• Deorbitalized meta-GGA Exchange-Correlation Functionals in Solids
• Accurate and numerically efficient r${}^2$SCAN meta-generalized gradient approximation
• Deorbitalization strategies for meta-GGA exchange-correlation functionals
• Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional
• Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: tests on solids

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