Fast evaluation of a linear number of local exchange matrices

被引：16

作者：

Liang, WZ

Shao, YH

Ochsenfeld, C

Bell, AT

Head-Gordon, M ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA

[3] Univ Mainz, Inst Chem Phys, D-55099 Mainz, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 358卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(02)00559-6

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：

A fast method is described for evaluating multiple exchange matrices in a Gaussian atomic orbital basis. For insulators, it is asymptotically linear scaling, and is a generalization of the linear scaling exchange (LinK) method, which was formulated for a single exchange matrix [J. Chem. Phys. 109 (1998) 1663]. It is employed to evaluate exchange-type contractions of all derivative density matrices with two-electron integrals for a series of linear alkanes, linear polyacenes, and water clusters using STO-3G, 3-21G, and 6-31G* basis sets. Significant computational savings are obtained for molecules with as few as 10 non-hydrogen atoms. (C) 2002 Published by Elsevier Science B.V.

引用

页码：43 / 50

页数：8

共 36 条

[1] METHODS FOR EFFICIENT EVALUATION OF INTEGRALS FOR GAUSSIAN TYPE BASIS SETS [J].