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Improved convergence in block copolymer self-consistent field theory by Anderson mixing

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Date

2004

Authors

Thompson, Russell B.
Rasmussen, Kim O.
Lookman, Turab

Journal Title

Journal ISSN

Volume Title

Publisher

American Institute of Physics

Abstract

A modification to real space polymeric self-consistent field theory algorithms that greatly improves the convergence properties is presented. The method is based on Anderson mixing (D. G. Anderson, J. Assoc. Comput. Mach. 12, 547 1965), and each iteration computed takes negligibly longer to perform than with other methods, but the number of iterations required to reach a high accuracy solution is greatly reduced. No a priori knowledge of possible phases is required to apply this method. We apply our approach to a standard diblock copolymer melt, and demonstrate iteration reductions of more than a factor of 5 in some cases.

Description

Keywords

self-consistent field theory, numerical methods, block copolymers

LC Keywords

Citation