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J Comput Chem. 2017 May 5;38(12):869-882. doi: 10.1002/jcc.24761. Epub 2017 Feb 24.

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3.

Author information

1
Department of Chemistry & Biochemistry, The Ohio State University, Columbus, Ohio, 43210.

Abstract

Density-functional approximations developed in the past decade necessitate the use of quadrature grids that are far more dense than those required to integrate older generations of functionals. This category of difficult-to-integrate functionals includes meta-generalized gradient approximations, which depend on orbital gradients and/or the Laplacian of the density, as well as functionals based on B97 and the popular "Minnesota" class of functionals, each of which contain complicated and/or oscillatory expressions for the exchange inhomogeneity factor. Following a strategy introduced previously by Gill and co-workers to develop the relatively sparse "SG-0" and "SG-1" standard quadrature grids, we introduce two higher-quality grids that we designate SG-2 and SG-3, obtained by systematically "pruning" medium- and high-quality atom-centered grids. The pruning procedure affords computational speedups approaching a factor of two for hybrid functionals applied to systems of ∼100 atoms, without significant loss of accuracy. The grid dependence of several popular density functionals is characterized for various properties.

KEYWORDS:

pruned grids; Minnesota functionals; density functional theory; meta-GGA; numerical quadrature

PMID:
28233907
DOI:
10.1002/jcc.24761

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