Improved algorithm for identifying partial saddle-points in polymer field theoretic simulations

Abstract

Field-theoretic simulations that rely on a partial saddle-point approximation have become powerful tools for studying complex polymer materials. The computational cost of such simulations depends critically upon the efficiency of the iterative algorithm used to identify a partial saddle-point field configuration during each step of a stochastic simulation. We introduce a new algorithm for this purpose that relies on a physically motivated approximation in which the linear response of the density to a small change in a pressure-like field is approximated by the response of a hypothetical homogeneous system. The computational cost of the resulting algorithm is significantly less than that of the commonly used Anderson mixing algorithm.