Improved convergence in block copolymer self-consistent field theory by Anderson mixing
| dc.contributor.author | Thompson, Russell B. | |
| dc.contributor.author | Rasmussen, Kim O. | |
| dc.contributor.author | Lookman, Turab | |
| dc.date.accessioned | 2021-12-01T14:35:59Z | |
| dc.date.available | 2021-12-01T14:35:59Z | |
| dc.date.issued | 2004 | |
| dc.description.abstract | A modification to real space polymeric self-consistent field theory algorithms that greatly improves the convergence properties is presented. The method is based on Anderson mixing (D. G. Anderson, J. Assoc. Comput. Mach. 12, 547 1965), and each iteration computed takes negligibly longer to perform than with other methods, but the number of iterations required to reach a high accuracy solution is greatly reduced. No a priori knowledge of possible phases is required to apply this method. We apply our approach to a standard diblock copolymer melt, and demonstrate iteration reductions of more than a factor of 5 in some cases. | en |
| dc.description.sponsorship | U.S. Department of Energy, W-7405-ENG-36 | en |
| dc.identifier.uri | https://doi.org/10.1063/1.1629673 | |
| dc.identifier.uri | http://hdl.handle.net/10012/17734 | |
| dc.language.iso | en | en |
| dc.publisher | American Institute of Physics | en |
| dc.subject | self-consistent field theory | en |
| dc.subject | numerical methods | en |
| dc.subject | block copolymers | en |
| dc.title | Improved convergence in block copolymer self-consistent field theory by Anderson mixing | en |
| dc.type | Article | en |
| dcterms.bibliographicCitation | J. Chem. Phys., Vol. 120, No. 1, 1 January 2004 | en |
| uws.contributor.affiliation1 | Faculty of Science | en |
| uws.contributor.affiliation2 | Physics and Astronomy | en |
| uws.contributor.affiliation2 | Waterloo Institute for Nanotechnology (WIN) | en |
| uws.peerReviewStatus | Reviewed | en |
| uws.scholarLevel | Faculty | en |
| uws.typeOfResource | Text | en |