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Abstract
Abstract.: Self-consistent field theory (SCFT) is a powerful approach for computing the phase behavior of block polymers. We describe a fast version of the open-source Polymer Self-Consistent Field (PSCF) code that takes advantage of the massive parallelization provided by a graphical processing unit (GPU). Benchmarking double-precision calculations indicate up to 30× reduction in time to converge SCFT calculations of various diblock copolymer phases when compared to the Fortran CPU version of PSCF using the same algorithms, with the speed-up increasing with increasing unit cell size for the diblock polymer problems examined here. Where double-precision accuracy is not needed, single-precision calculations can provide speed-up of up to 60× in convergence time. These improvements in speed within an open-source format open up new vistas for SCFT-driven block polymer materials discovery by the community at large. Graphical abstract: [Figure not available: see fulltext.]
Original language | English (US) |
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Article number | 15 |
Journal | European Physical Journal E |
Volume | 43 |
Issue number | 2 |
DOIs | |
State | Published - Feb 1 2020 |
Bibliographical note
Publisher Copyright:© 2020, EDP Sciences, Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature.
Keywords
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How much support was provided by MRSEC?
- Shared
Reporting period for MRSEC
- Period 6
PubMed: MeSH publication types
- Journal Article
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MRSEC IRG-3: Hierarchical Multifunctional Macromolecular Materials
Reineke, T. M., Bates, F. S., Dorfman, K., Dutcher, C. S., Hillmyer, M. A., Lodge, T., Morse, D. C., Siepmann, I., Barreda, L. & Ganewatta, M. S.
1/1/98 → …
Project: Research project
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