SG-0: A Small Standard Grid for DFT Quadrature on Large Systems
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]
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|Source:||Journal of Computational Chemistry|
|01_Chien_SG-0:_A_Small_Standard_Grid_2006.pdf||180.28 kB||Adobe PDF||Request a copy|
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