English

Meta-GGA Performance in Solids at Almost GGA Cost

Chemical Physics 2020-09-30 v1

Abstract

A recent modification, r2^2SCAN, 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 r2^2SCAN-L. A major benefit is that the high iteration counts that hindered use of SCAN-L are eliminated in r2^2SCAN-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 r2^2SCAN but does not appear in r2^2SCAN-L, just as with SCAN-L.

Keywords

Cite

@article{arxiv.2008.12420,
  title  = {Meta-GGA Performance in Solids at Almost GGA Cost},
  author = {Daniel Mejia-Rodriguez and S. B. Trickey},
  journal= {arXiv preprint arXiv:2008.12420},
  year   = {2020}
}

Comments

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

R2 v1 2026-06-23T18:09:19.769Z