Improved convergence in block copolymer self-consistent field theory by Anderson mixing.
Improved convergence in block copolymer self-consistent field theory by Anderson mixing.
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DOI：
10.1063/1.1629673
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
Russell B. Thompson;Rasmussen;T. Lookman
中科院分区：
文献类型：
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作者：
Russell B. Thompson;Rasmussen;T. Lookman
提出了一种改进的实空间聚合物自洽场算法，大大提高了算法的收敛性能。该方法基于Anderson混合[D.G.Anderson，J.Assoc.电脑。马赫。12,547(1965)]，并且每次计算的迭代执行时间比使用其他方法要长得可以忽略不计，但达到高精度解所需的迭代次数大大减少。应用这种方法不需要对可能的阶段有先验知识。我们将我们的方法应用于标准的两嵌段共聚物熔体，并在某些情况下演示了迭代减缩超过5倍。
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.