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SG-0: A Small Standard Grid for DFT Quadrature on Large Systems

Chien, Siu-Hung; Gill, Peter


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...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.20383


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