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...
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Published in | The Journal of chemical physics Vol. 120; no. 1; p. 31 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
United States
01.01.2004
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Online Access | Get more information |
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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. |
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ISSN: | 0021-9606 |
DOI: | 10.1063/1.1629673 |