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

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 perfor...

Full description

Saved in:
Bibliographic Details
Published inThe Journal of chemical physics Vol. 120; no. 1; p. 31
Main Authors Thompson, R B, Rasmussen, K Ø, Lookman, T
Format Journal Article
LanguageEnglish
Published United States 01.01.2004
Online AccessGet more information

Cover

More Information
Summary: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.
ISSN:0021-9606
DOI:10.1063/1.1629673