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

• Type: Journal
• Year: 2006
• Where: JCC
• Authors: Siu-Hung Chien, Peter M. W. Gill
• Keywords: DFT Calculations, Grid, JCC 2006, Standard Grid