화학공학소재연구정보센터
Journal of Chemical Physics, Vol.120, No.1, 31-34, 2004
Improved convergence in block copolymer self-consistent field theory by Anderson mixing
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. (C) 2004 American Institute of Physics.