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New iterative scheme for a simultaneous calculation of m first eigenstates of a real symmetric matrix

✍ Scribed by A. Gołȩiewski

Publisher: John Wiley and Sons
Year: 1979
Tongue: English
Weight: 374 KB
Volume: 15
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560150612

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✦ Synopsis

Abstract

A new iterative scheme for a simultaneous calculation of the m lowest eigenvalues together with their eigenvectors has been derived for a real symmetric matrix. The scheme is based on the orthogonal gradient method and is easy to use for large‐scale configuration‐interaction calculations of electronic wave functions. A variant of the scheme deals with nonorthogonal basis functions, which are particularly simple in the case of the bonded‐function method of Boys.

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New methods for the iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of a generalized eigenvalue problem are proposed. These methods use only multiplication of the A and B matrices on a vector. 0 1994 by John Wiley & Sons, Inc.