Open-source code for self-consistent field theory calculations of block polymer phase behavior on graphics processing units

• Published in: The European physical journal. E, Soft matter and biological physics Vol. 43; no. 2; p. 15
• Main Authors: Cheong, Guo Kang, Chawla, Anshul, Morse, David C., Dorfman, Kevin D.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 25.02.2020; Springer Nature B.V
• Subjects: Algorithms; Biological and Medical Physics; Biophysics; Complex Fluids and Microfluidics; Complex Systems; Condensed matter physics; Convergence; Field theory; Graphics processing units; Mathematical analysis; Nanotechnology; Parallel processing; Physics; Physics and Astronomy; Polymer Sciences; Polymers; Self consistent fields; Soft and Granular Matter; Source code; Surfaces and Interfaces; Thin Films; Tips and Tricks; Unit cell; Tips & Tricks
• ISSN: 1292-8941; 1292-895X
• DOI: 10.1140/epje/i2020-11938-y

. 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