Quantitative Comparison of Field-Update Algorithms for Polymer SCFT and FTS
Daniel L. Vigil, Kris T. Delaney, Glenn H. Fredrickson
Abstract
A wide range of field-update algorithms for polymer self-consistent field theory (SCFT) and field theoretic simulations (FTSs) are analyzed. We provide the first direct comparison between Anderson mixing and fictitious relaxational dynamics for SCFT and find nearly equivalent performance when both schemes are properly tuned. We also show that predictor–corrector algorithms are the most efficient among fictitious dynamics approaches despite increased costs per step. For FTS, adaptive time stepping is found to dramatically improve algorithm stability for inhomogeneous systems and enable simulation at much lower chain length and density than was previously achievable.
Topics & Concepts
Field (mathematics)AlgorithmStability (learning theory)Range (aeronautics)Mixing (physics)PolymerComputer scienceStatistical physicsMathematicsPhysicsMaterials sciencePure mathematicsQuantum mechanicsMachine learningComposite materialNuclear magnetic resonanceBlock Copolymer Self-AssemblyTheoretical and Computational PhysicsProtein Structure and Dynamics