4.3 Article

Efficiency of pseudo-spectral algorithms with Anderson mixing for the SCFT of periodic block-copolymer phases

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EUROPEAN PHYSICAL JOURNAL E
卷 34, 期 10, 页码 -

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SPRINGER
DOI: 10.1140/epje/i2011-11110-0

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资金

  1. EPSRC [EP/F068425/1, EP/G026203/1]
  2. EPSRC [EP/G026203/1] Funding Source: UKRI
  3. Engineering and Physical Sciences Research Council [EP/G026203/1] Funding Source: researchfish

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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.

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