The reduced multiplication scheme of the Rys quadrature and new recurrence relations for auxiliary function based two‐electron integral evaluation
The reduced multiplication scheme of the Rys quadrature and new recurrence relations for auxiliary function based two‐electron integral evaluation
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Rys求积的简化乘法方案和基于辅助函数的双电子积分评估的新递推关系
DOI：
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发表时间：
1991
期刊：
影响因子：
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通讯作者：
Bowen Liu
中科院分区：
文献类型：
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作者：
R. Lindh;U. Ryu;Bowen Liu
提出了Rys求积的简化乘法方案。该方法是基于新的方式，其中Rys的正交可以开发，如果它是实施与应用到收缩积分的传递方程。在新的Rys积分方案的同时，提出了对基于辅助函数的算法的改进。与其他方法相比，这两种新方法具有非常有利的理论浮点运算（FLOP）计数。值得注意的是，这两种新方法的性能的唯一显着差异是由于所提出的算法的矢量化。为了证明这一点，这两种方法都在积分程序seward中实现。时间与其他实施进行比较。最后，演示了如何与球谐高斯的使用有关的转移方程提供了一个非常有吸引力的路径来计算这种基函数的双电子积分。这表明两个理论…
The reduced multiplication scheme of the Rys quadrature is presented. The method is based on new ways in which the Rys quadrature can be developed if it is implemented together with the transfer equation applied to the contracted integrals. In parallel to the new scheme of the Rys quadrature improvements are suggested to the auxiliary function based algorithms. The two new methods have very favorable theoretical floating point operation (FLOP) counts as compared to other methods. It is noted that the only significant difference in performance of the two new methods is due to the vectorizability of the presented algorithms. In order to exhibit this, both methods were implemented in the integral program seward. Timings are presented for comparisons with other implemenations. Finally, it is demonstrated how the transfer equation in connection with the use of spherical harmonic Gaussians offers a very attractive path to compute the two‐electron integrals of such basis functions. It is demonstrated both theore...