On the resolution of identity Coulomb energy approximation in density functional theory

被引：55

作者：

Skylaris, CK ^{[1
]}

Gagliardi, L ^{[1
]}

Handy, NC ^{[1
]}

Ioannou, AG ^{[1
]}

Spencer, S ^{[1
]}

Willetts, A ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 501卷

关键词：

RI-J; DFT; Coulomb; auxiliary;

D O I：

10.1016/S0166-1280(99)00434-0

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 Resolution of the Identity approximation for the Coulomb (RI-J) energy in Density Functional Theory improves the computational efficiency of large-scale calculations but requires the use of a second, or "auxiliary" basis set. We examine the performance of some of the existing auxiliary basis sets with a variety of basis sets and molecules. We determine the accuracy of the RI-J approximation for these basis sets and suggest criteria for the selection of combinations of basis set and auxiliary basis set. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：229 / 239

页数：11

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