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000279887 1001_ $$0P:(DE-Juel1)144442$$aMüser, Martin$$b0$$eCorresponding author$$ufzj
000279887 245__ $$aHigh-order sampling schemes for path integrals and Gaussian chain simulations of polymers
000279887 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2015
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000279887 520__ $$aIn 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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000279887 7001_ $$0P:(DE-HGF)0$$aMüller, Marcus$$b1
000279887 773__ $$0PERI:(DE-600)1473050-9$$a10.1063/1.4919311$$gVol. 142, no. 17, p. 174105 -$$n17$$p174105 -$$tThe journal of chemical physics$$v142$$x1089-7690$$y2015
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