The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development
The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development
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DOI：
10.1007/s002140050249
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发表时间：
1997-10-01
影响因子：
1.7
通讯作者：
Fruchtl, HA
中科院分区：
文献类型：
--
作者：
Kendall, RA;Fruchtl, HA
高斯基函数上的两电子四中心积分的计算是当今使用的许多从头算方法整体工作的重要组成部分，基本算法计算效率的提高产生了显着影响，有些人忽视了提供近似值的方法这些积分及其在应用软件中的实现。本文对近似积分技术中的四中心、两电子积分近似的解析方法作了部分评述。沿着与进一步开发的技术的可能性，RI算法的过去和当前的使用。
The computation of the two-electron four-center integrals over gaussian basis functions is a significant component of the overall work of many ab initio methods used today, Improvements in the computational efficiency of the base algorithms have provided significant impact, Somewhat overlooked are methods that provide approximations to these integrals and their implementation in application software. A partial review of approximate integral techniques focused on the resolution of the identity (RI) four-center, two-electron integral approximation is given. The past and current uses of the RI algorithms are presented along with possibilities for further exploitation of the technology.