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Arora A, Morse DC, Bates FS, et al. Accelerating self-consistent field theory of block polymers in a variable unit cell. J Chem Phys. 2017;146(24):244902doi: 10.1063/1.4986643.
Arora, A., Morse, D. C., Bates, F. S., & Dorfman, K. D. (2017). Accelerating self-consistent field theory of block polymers in a variable unit cell. The Journal of chemical physics, 146(24), 244902. https://doi.org/10.1063/1.4986643
Arora, Akash, et al. "Accelerating self-consistent field theory of block polymers in a variable unit cell." The Journal of chemical physics vol. 146,24 (2017): 244902. doi: https://doi.org/10.1063/1.4986643
Arora A, Morse DC, Bates FS, Dorfman KD. Accelerating self-consistent field theory of block polymers in a variable unit cell. J Chem Phys. 2017 Jun 28;146(24):244902. doi: 10.1063/1.4986643. PMID: 28668028.
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J Chem Phys. 2017 Jun 28;146(24):244902. doi: 10.1063/1.4986643.

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

The Journal of chemical physics

Akash Arora, David C Morse, Frank S Bates, Kevin D Dorfman

Affiliations

  1. Department of Chemical Engineering and Materials Science, University of Minnesota-Twin Cities, Minneapolis, Minnesota 55455, USA.

PMID: 28668028 DOI: 10.1063/1.4986643

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.

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