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:
- Physics and Astronomy; Chemistry
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.