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Krylov subspace accelerated inexact Newton method for linear and nonlinear equations

✍ Scribed by Robert J. Harrison

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
88 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A Krylov subspace accelerated inexact Newton (KAIN) method for solving linear and nonlinear equations is described, and its relationship to the popular direct inversion in the iterative subspace method [DIIS; Pulay, P., Chem Phys Lett 1980, 393, 73] is analyzed. The two methods are compared with application to simple test equations and the location of the minimum energy crossing point of potential energy surfaces. KAIN is no more complicated to implement than DIIS, but can accommodate a wider variety of preconditioning and performs substantially better with poor preconditioning. With perfect preconditioning, KAIN is shown to be very similar to DIIS. For these reasons, KAIN is recommended as a replacement for DIIS. Β© 2003 Wiley Periodicals, Inc. J Comput Chem 25: 328–334, 2004

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