SG-0: a small standard grid for DFT quadrature on large systems

Journal of Computational Chemistry
Siu-Hung Chien, Peter M W Gill

Abstract

We report the development of a new standard quadrature grid for DFT calculations. Standard Grid 0 (SG-0) is designed to be approximately half as large as, and to provide approximately half the accuracy of, the established SG-1 grid. It is based on MultiExp and Lebedev quadrature for radial and angular coordinates, respectively. We find that SG-0 is typically 50% faster than SG-1 for energy, gradient, and hessian calculations for the exchange-correlation energy. This leads to a 35-38% speedup in the total gradient and hessian computations, and we particularly recommend its use for preliminary calculations on moderately large biochemical systems. It has been implemented as the default grid for DFT calculations in the Q-Chem 3.0 package.

References

Nov 1, 1995·Physical Review. a·K S Werpetinski, M Cook
Apr 1, 2003·Journal of Computational Chemistry·Peter M W Gill, Siu-Hung Chien
Jun 9, 2004·Journal of Computational Chemistry·Aisha El-Sherbiny, Raymond A Poirier
Jul 21, 2004·The Journal of Chemical Physics·Andreas M KösterJ Ulises Reveles
Mar 4, 2005·The Journal of Chemical Physics·László Füsti-Molnár, Jing Kong

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Citations

Jun 17, 2008·The Journal of Chemical Physics·Juan I RodríguezAndreas M Köster
Jun 3, 2016·The Journal of Chemical Physics·Magnus W D Hanson-Heine
Jun 10, 2016·The Journal of Chemical Physics·Narbe Mardirossian, Martin Head-Gordon
Feb 25, 2017·Journal of Computational Chemistry·Saswata Dasgupta, John M Herbert
May 9, 2007·Journal of Computational Chemistry·Jon BakerPeter Pulay
Jul 9, 2010·Physical Chemistry Chemical Physics : PCCP·Jia DengPeter M W Gill
Aug 12, 2006·Physical Chemistry Chemical Physics : PCCP·Yihan ShaoMartin Head-Gordon
Dec 29, 2020·Frontiers in Chemistry·David B Williams-YoungChao Yang
Apr 10, 2021·The Journal of Chemical Physics·Devin A Matthews
Feb 1, 2019·Journal of Chemical Theory and Computation·Robert M Parrish, Todd J Martínez
Oct 22, 2019·The Journal of Physical Chemistry. a·Magnus W D Hanson-Heine
Jan 24, 2020·Journal of Chemical Theory and Computation·Giuseppe M J BarcaPeter M W Gill
Jul 28, 2007·The Journal of Physical Chemistry. a·Rustam Z KhaliullinMartin Head-Gordon
Apr 14, 2007·The Journal of Physical Chemistry. a·Yihan Shao, Jing Kong

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