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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{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
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
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

Citation Formats

Müser, Martin H., Department of Materials Science and Engineering, Universität des Saarlandes, Saarbrücken, and Müller, Marcus. High-order sampling schemes for path integrals and Gaussian chain simulations of polymers. United States: N. p., 2015. Web. doi:10.1063/1.4919311.
Müser, Martin H., Department of Materials Science and Engineering, Universität des Saarlandes, Saarbrücken, & Müller, Marcus. High-order sampling schemes for path integrals and Gaussian chain simulations of polymers. United States. doi:10.1063/1.4919311.
Müser, Martin H., Department of Materials Science and Engineering, Universität des Saarlandes, Saarbrücken, and Müller, Marcus. Thu . "High-order sampling schemes for path integrals and Gaussian chain simulations of polymers". United States. doi:10.1063/1.4919311.
@article{osti_22415734,
title = {High-order sampling schemes for path integrals and Gaussian chain simulations of polymers},
author = {Müser, Martin H. and Department of Materials Science and Engineering, Universität des Saarlandes, Saarbrücken and Müller, Marcus},
abstractNote = {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.},
doi = {10.1063/1.4919311},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 17,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}