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An improvement of Davidson's iteration method: Applications to MRCI and MRCEPA calculations
Author(s) -
Van Dam H.J.J.,
Van Lenthe J.H.,
Sleijpen G.L.G.,
Van Der Vorst H.A.
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199602)17:3<267::aid-jcc1>3.0.co;2-t
Subject(s) - eigenvalues and eigenvectors , convergence (economics) , mathematics , computer science , physics , quantum mechanics , economics , economic growth
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 significantly faster in H 2 O and O 2 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. © 1996 by John Wiley & Sons, Inc.