title: High-order sampling schemes for path integrals and Gaussian chain simulations of polymers.
abstract: In this work, we demonstrate that path-integral schemes, derived in the context of many-body quantum systems, benefit the simulation of Gaussian chains representing polymers. Specifically, we show how to decrease discretization corrections with little extra computation from the usual O(1/P(2)) to O(1/P(4)), where P is the number of beads representing the chains. As a consequence, high-order integrators necessitate much smaller P than those commonly used. Particular emphasis is placed on the questions of how to maintain this rate of convergence for open polymers and for polymers confined by a hard wall as well as how to ensure efficient sampling. The advantages of the high-order sampling schemes are illustrated by studying the surface tension of a polymer melt and the interface tension in a binary homopolymers blend.
authors.affiliation: Jülich Supercomputing Centre, Institute for Advanced Simulation, FZ Jülich, Jülich, Germany.
authors.forename: Martin H
authors.initials: MH
authors.lastname: Müser
authors.affiliation: Institut für Theoretische Physik, Georg-August Universität, Göttingen, Germany.
authors.forename: Marcus
authors.initials: M
authors.lastname: Müller