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

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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
Issue number24
StatePublished - Jun 28 2017


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