Accelerating self-consistent field theory of block polymers in a variable unit cell

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Abstract

Self-consistent field theory (SCFT) is one of the most widely used tools to study the equilibrium phase behavior of block polymers. We have extended an existing version of the Anderson-mixing iteration scheme to solve the highly nonlinear SCFT equations while simultaneously optimizing the unit-cell dimensions. This improved scheme substantially increases the computational efficiency compared to existing schemes.

Original languageEnglish (US)
Article number244902
JournalJournal of Chemical Physics
Volume146
Issue number24
DOIs
StatePublished - Jun 28 2017

Bibliographical note

Funding Information:
This work was supported by the National Science Foundation (Grant No. DMR-1333669). Computational resources were provided in part by the Minnesota Supercomputing Institute.

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