%0 Journal Article
%A Müser, Martin
%A Müller, Marcus
%T High-order sampling schemes for path integrals and Gaussian chain simulations of polymers
%J The journal of chemical physics
%V 142
%N 17
%@ 1089-7690
%C Melville, NY
%I American Institute of Physics
%M FZJ-2015-07763
%P 174105 -
%D 2015
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000354258200011
%$ pmid:25956088
%R 10.1063/1.4919311
%U https://juser.fz-juelich.de/record/279887