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SG‐0: A small standard grid for DFT quadrature on large systems
Author(s) -
Chien SiuHung,
Gill Peter M. W.
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20383
Subject(s) - hessian matrix , quadrature (astronomy) , grid , computation , speedup , computer science , mathematics , physics , algorithm , geometry , parallel computing , optics
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. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 730–739, 2006