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

2015 | journal article; research paper. A publication with affiliation to the University of Göttingen.

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​Mueser, M. H. & Mueller, M. (2015). ​High-order sampling schemes for path integrals and Gaussian chain simulations of polymers. The Journal of Chemical Physics142(17), Article UNSP 174105​. ​doi: https://doi.org/10.1063/1.4919311 

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Authors
Mueser, Martin H.; Mueller, Marcus
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. (C) 2015 AIP Publishing LLC.
Issue Date
2015
Journal
The Journal of Chemical Physics 
Project
SFB 1073: Kontrolle von Energiewandlung auf atomaren Skalen 
SFB 1073 | Topical Area A | A03 Thermischer Transport in Polymernanostrukturen 
ISSN
1089-7690; 0021-9606
Sponsor
[SFB 1073 TP A03]

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