PASSING THE ONE-BILLION LIMIT IN FULL CONFIGURATION-INTERACTION (FCI) CALCULATIONS

被引：308

作者：

OLSEN, J

JORGENSEN, P

SIMONS, J

机构：

[1] AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS,DENMARK

[2] UNIV UTAH,DEPT CHEM,SALT LAKE CITY,UT 84112

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 169卷 / 06期

关键词：

D O I：

10.1016/0009-2614(90)85633-N

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：

Full configuration-interaction calculations have been carried out using more than one-billion determinants. Such large eigenvalue calculations are possible because of advances in the direct CI technology and in the iterative technique used to solve the eigenvalue equations. The CPU time per direct CI iteration varies approximately linearly with the dimension of the matrix from one million to more than one billion. One direct CI iteration is found to take about 1.2-1.4 min per million determinants on an IBM 3090/VF. © 1990.

引用

页码：463 / 472

页数：10