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

Citation data:

The Journal of chemical physics, ISSN: 1089-7690, Vol: 146, Issue: 24, Page: 244902

Publication Year:
2017
Usage 22
Abstract Views 20
Link-outs 2
Citations 2
Citation Indexes 2
PMID:
28668028
DOI:
10.1063/1.4986643
Author(s):
Arora, Akash; Morse, David C; Bates, Frank S; Dorfman, Kevin D
Publisher(s):
AIP Publishing
Tags:
Physics and Astronomy; Chemistry
article description
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.