Field-Theoretic Simulations in Soft Matter and Quantum Fluids
Glenn H. Fredrickson, Kris T. Delaney
Abstract
Abstract This monograph provides an introduction to field-theoretic simulations in classical soft matter, including polymers, and Bose quantum fluids. The method represents a new class of molecular simulation in which continuous fields are sampled and evolved, rather than particle coordinates. Field-theoretic simulations are computationally advantaged over particle methods for dense phases of high molecular weight polymers and can reach length scales of microns or more. The monograph details analytical methods for converting classical and quantum many-body problems to equilibrium field theory models with a molecular basis. Numerical methods are described that enable efficient, accurate, and scalable simulations of such models on modern computer hardware, including graphics processing units (GPUs). Extensions to non-equilibrium systems are discussed, along with an introduction to advanced field-theoretic simulation techniques including free energy estimation, alternative ensembles, coarse-graining, and variable cell methods.