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@ARTICLE{Mser:279887,
      author       = {Müser, Martin and Müller, Marcus},
      title        = {{H}igh-order sampling schemes for path integrals and
                      {G}aussian chain simulations of polymers},
      journal      = {The journal of chemical physics},
      volume       = {142},
      number       = {17},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2015-07763},
      pages        = {174105 -},
      year         = {2015},
      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.},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000354258200011},
      pubmed       = {pmid:25956088},
      doi          = {10.1063/1.4919311},
      url          = {https://juser.fz-juelich.de/record/279887},
}