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A space-saving modification of Davidson's eigenvector algorithm

✍ Scribed by Johan H. van Lenthe; Peter Pulay

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 522 KB
Volume: 11
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540111008

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✦ Synopsis

A modification of Davidson's eigenvalue algorithm, based on the conjugate gradient method, is described. This method needs storage only for a few vectors (five to seven, depending on the implementation), making it practical for very large problems where disk storage is the limiting factor, without the necessity of restarting or discarding some expansion vectors. The convergence characteristics of the modified method are essentially identical with those of the original Davidson method if all expansion vectors are retained in the latter.

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