The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development

被引:398
作者
Kendall, RA
Fruchtl, HA
机构
[1] High Perf. Compl. Chem. Grp. T., Environ. Molec. Sciences Laboratory, Pac. Northwest National Laboratory, Richland, WA 99352-0999, P.O. Box 999
[2] Fujitsu Europ. Ctr. Info. Technol., Uxbridge, Middlesex, UB11 1AB
关键词
resolution; identity; ab initio algorithm; integral;
D O I
10.1007/s002140050249
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:158 / 163
页数:6
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