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| Hauptseite > Publikationsdatenbank > High-order sampling schemes for path integrals and Gaussian chain simulations of polymers > print |
| Hauptseite > Publikationsdatenbank > High-order sampling schemes for path integrals and Gaussian chain simulations of polymers > print |
| 001 | 279887 | ||
| 005 | 20210129221149.0 | ||
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| 024 | 7 | _ | |a 1089-7690 |2 ISSN |
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| 037 | _ | _ | |a FZJ-2015-07763 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Müser, Martin |0 P:(DE-Juel1)144442 |b 0 |e Corresponding author |u fzj |
| 245 | _ | _ | |a High-order sampling schemes for path integrals and Gaussian chain simulations of polymers |
| 260 | _ | _ | |a Melville, NY |c 2015 |b American Institute of Physics |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a 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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| 700 | 1 | _ | |a Müller, Marcus |0 P:(DE-HGF)0 |b 1 |
| 773 | _ | _ | |a 10.1063/1.4919311 |g Vol. 142, no. 17, p. 174105 - |0 PERI:(DE-600)1473050-9 |n 17 |p 174105 - |t The journal of chemical physics |v 142 |y 2015 |x 1089-7690 |
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