Scientific article
English

The eigenvalue problem in configuration interaction calculations: a computer program based on a new derivation of the algorithm of Davidson

Published inComputers & chemistry, vol. 4, no. 2, p. 55-60
Publication date1980
Abstract

A new derivation of the algorithm proposed by 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.

Citation (ISO format)
WEBER, Jacques, LACROIX, Roger, WANNER, Gerhard. The eigenvalue problem in configuration interaction calculations: a computer program based on a new derivation of the algorithm of Davidson. In: Computers & chemistry, 1980, vol. 4, n° 2, p. 55–60. doi: 10.1016/0097-8485(80)80001-5
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Journal ISSN0097-8485
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