Journal Article

FZJ-2015-07763

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png High-order sampling schemes for path integrals and Gaussian chain simulations of polymers

Müser, M. (Corresponding author)FZJ* ; Müller, M.

2015
American Institute of Physics Melville, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/18983  doi:10.1063/1.4919311

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.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)

Appears in the scientific report 2015

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Database coverage:
; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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