JSIAM Letters
Online ISSN : 1883-0617
Print ISSN : 1883-0609
ISSN-L : 1883-0617
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Reformulation of the Anderson method using singular value decomposition for stable convergence in self-consistent calculations
Akitaka Sawamura
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2009 Volume 1 Pages 32-35

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Abstract

The Anderson method provides a significant acceleration of convergence in solving nonlinear simultaneous equations by trying to minimize the residual norm in a least-square sense at each iteration step. In the present study I use singular value decomposition to reformulate the Anderson method. The proposed version contains only a single parameter which should be determined in a trial-and-error way, whereas the original one contains two. This reduction leads to stable convergence in real-world self-consistent electronic structure calculations.

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© 2009 The Japan Society for Industrial and Applied Mathematics
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