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Title: High-order sampling schemes for path integrals and Gaussian chain simulations of polymers

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{sup 2}) to O(1/P{sup 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:
 [1] ;  [2] ;  [3]
  1. Jülich Supercomputing Centre, Institute for Advanced Simulation, FZ Jülich, Jülich (Germany)
  2. (Germany)
  3. Institut für Theoretische Physik, Georg-August Universität, Göttingen (Germany)
Publication Date:
OSTI Identifier:
22415734
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CALCULATION METHODS; CHAINS; CONVERGENCE; CORRECTIONS; INTERFACES; MANY-BODY PROBLEM; PATH INTEGRALS; POLYMERS; QUANTUM SYSTEMS; SAMPLING; SURFACE TENSION