An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

被引：952

作者：

Neese, F ^{[1
]}

机构：

[1] Max Planck Inst Strahlenchem, D-45470 Mulheim, Germany

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2003年 / 24卷 / 14期

关键词：

density functional theory; ab initio electronic structure theory; Coulomb interaction; RI approximation; Gaussian basis functions;

D O I：

10.1002/jcc.10318

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A straightforward modification of the resolution of the identity (RI) approximation to the Coulomb interaction is described. In the limit of basis sets that are dominated by high angular momentum functions the observed speedups in realistic test systems reach a factor of 2 compared to the standard RI algorithm, and a factor of up to 300 compared to the standard algorithm to form the Coulomb matrix. More moderate savings on the order of 0-20% are obtained for the more commonly used smaller basis sets. A series of test calculations is reported to illustrate the efficiency of the algorithm. (C) 2003 Wiley Periodicals, Inc.

引用

页码：1740 / 1747

页数：8

共 66 条

[51] Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation [J].