Improved radial grids for quadrature in molecular density-functional calculations
Improved radial grids for quadrature in molecular density-functional calculations
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DOI：
10.1063/1.471749
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发表时间：
1996-06-22
影响因子：
4.4
通讯作者：
Knowles, PJ
中科院分区：
文献类型：
--
作者：
Mura, ME;Knowles, PJ
本文提出了一种新的径向坐标变换和相应的积分网格方案，用于原子电子密度函数的积分问题。实现了卓越的精度和稳定性。与标准的原子分区和角度正交计划，新的径向网格被应用到分子密度泛函理论，它表明，达到可接受的精度与显着更少的网格点比以前提出的计划。(C)1996年美国物理学会。
A new radial coordinate transformation and associated integration grid scheme is presented for the problem of integrating functions of atomic electron density. Remarkable accuracy and stability is attained. Together with standard atomic partitioning and angular quadrature schemes, the new radial grid is applied to molecular density-functional theory, and it is shown that acceptable accuracy is attained with significantly fewer grid points than in previously presented schemes. (C) 1996 American Institute of Physics.