Efficiency of pseudo-spectral algorithms with Anderson mixing for the SCFT of periodic block-copolymer phases
Efficiency of pseudo-spectral algorithms with Anderson mixing for the SCFT of periodic block-copolymer phases
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DOI：
10.1140/epje/i2011-11110-0
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发表时间：
2011-10
期刊：
影响因子：
--
通讯作者：
P. Stasiak;M. Matsen
中科院分区：
文献类型：
--
作者：
P. Stasiak;M. Matsen
本研究探讨的数值精度，计算成本，和内存需求的自洽场理论（SCFT）计算时，扩散方程求解各种伪谱方法和平均场方程迭代与安德森混合。不同的方法进行测试的三重周期的螺旋形和球形相的二嵌段共聚物熔体在一个范围内的中间偏析。安德森混合被认为是有点不如当与全谱方法相结合时，但它的功能令人钦佩的，以及提供了大量的历史使用。在不同的伪谱算法中，Ranjan、Qin和莫尔斯的四阶算法表现最好，尽管不如全谱方法有效。
This study examines the numerical accuracy, computational cost, and memory requirements of self-consistent field theory (SCFT) calculations when the diffusion equations are solved with various pseudo-spectral methods and the mean-field equations are iterated with Anderson mixing. The different methods are tested on the triply periodic gyroid and spherical phases of a diblock-copolymer melt over a range of intermediate segregations. Anderson mixing is found to be somewhat less effective than when combined with the full-spectral method, but it nevertheless functions admirably well provided that a large number of histories is used. Of the different pseudo-spectral algorithms, the 4th-order one of Ranjan, Qin and Morse performs best, although not quite as efficiently as the full-spectral method.