THE EIGENVALUE PROBLEM IN CONFIGURATION-INTERACTION CALCULATIONS - A COMPUTER-PROGRAM BASED ON A NEW DERIVATION OF THE ALGORITHM OF DAVIDSON

被引：22

作者：

WEBER, J ^{[1
]}

LACROIX, R ^{[1
]}

WANNER, G ^{[1
]}

机构：

[1] UNIV GENEVA,DEPT MATH,CH-1211 GENEVA 4,SWITZERLAND

来源：

COMPUTERS & CHEMISTRY | 1980年 / 4卷 / 02期

关键词：

D O I：

10.1016/0097-8485(80)80001-5

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new derivation of the algorithm proposed by E. R. Davidson for obtaining some of the lowest eigenvalues and corresponding eigenvectors of large, symmetric matrices is presented. This derivation, which rests on the concepts of Galerkin approximation and coordinate relaxation, allows a simple description of the algorithm procedures. Then, a listing of the corresponding FORTRAN subroutine is given and an evaluation is made of its performances.

引用

页码：55 / 60

页数：6

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