An improvement of Davidson's iteration method: Applications to MRCI and MRCEPA calculations

Autor:	H.J.J. Van Dam, H.A. van der Vorst, J.H. van Lenthe, Gerard L. G. Sleijpen
Rok vydání:	1996
Předmět:	Computational Mathematics Rate of convergence Computer science Large matrices Iterative method Applied mathematics General Chemistry Algorithm Eigenvalues and eigenvectors
Zdroj:	Journal of Computational Chemistry. 17:267-272
ISSN:	1096-987X 0192-8651
DOI:	10.1002/(sici)1096-987x(199602)17:3<267::aid-jcc1>3.0.co;2-t
Popis:	Davidson’s method is widely used for finding the lowest eigenvalues of large matrices. Recently, mathematicians have shown that Davidson’s derivation could be improved. They have corrected the derivation yielding a new iteration method. In this article this new method is adapted for realistic MRCI and MRCEPA calculations. Results show that the new method converges sigruficantly faster in H,O and 0, with moderately elongated bonds than Davidson’s original method. The new method offers new insights into the rate of convergence of Davidson’s original method. 0 1996 by John Wiley & Sons, Inc.
Databáze:	OpenAIRE
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