期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 27, 期 6, 页码 730-739出版社
WILEY
DOI: 10.1002/jcc.20383
关键词
DFT; quadrature; grid error; numerical integration; standard quadrature grid
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. (c) 2006 Wiley Periodicals, Inc.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据