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首页> 外文期刊>The Journal of Chemical Physics >Range definitions for Gaussian-type charge distributions in fast multipole methods
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Range definitions for Gaussian-type charge distributions in fast multipole methods

机译:快速多极方法中高斯型电荷分布的范围定义

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摘要

Replacement of the exact analytic two electron integrals over Gaussian type orbitals by multipole-multipole interaction terms leads to discretization errors. Such errors are important in Fast Multipole Methods as well as in a number of other tree-based algorithms. We investigate the source of these errors and estimate its dependence on the angular momentum of charge distributions. Two new range schemes suitable for use in any multipole method are presented. Our best scheme allow us to achieve one and a half to two orders of magnitude higher accuracy in the total electron-electron energy than the previously proposed range scheme while requiring the same amount of CPU time. Several benchmarks are presented to illustrate the advantages of this new approach.
机译:用多极-多极相互作用项代替高斯型轨道上的精确解析两个电子积分会导致离散化误差。这种错误在快速多极方法以及许多其他基于树的算法中都很重要。我们研究了这些误差的根源,并估计了其对电荷分布角动量的依赖性。提出了两种适用于任何多极方法的新测距方案。我们的最佳方案使我们能够在总电子电子能量方面比以前提出的范围方案提高1-2个数量级,同时需要相同的CPU时间。提出了一些基准来说明这种新方法的优势。

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