TY  - JOUR
AU  - Müser, Martin
AU  - Müller, Marcus
TI  - High-order sampling schemes for path integrals and Gaussian chain simulations of polymers
JO  - The journal of chemical physics
VL  - 142
IS  - 17
SN  - 1089-7690
CY  - Melville, NY
PB  - American Institute of Physics
M1  - FZJ-2015-07763
SP  - 174105 -
PY  - 2015
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000354258200011
C6  - pmid:25956088
DO  - DOI:10.1063/1.4919311
UR  - https://juser.fz-juelich.de/record/279887
ER  -