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

Research output: Contribution to journalArticle

3 Citations (Scopus)

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

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Phase behavior
Computational efficiency
Block copolymers
self consistent fields
polymers
cells
iteration

Cite this

Accelerating self-consistent field theory of block polymers in a variable unit cell. / Arora, Akash; Morse, David C.; Bates, Frank S.; Dorfman, Kevin D.

In: Journal of Chemical Physics, Vol. 146, No. 24, 244902, 28.06.2017.

Research output: Contribution to journalArticle

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