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DTSTART:20170331T113000
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URL:https://murmitoyen.com/events/vanille/udem/detail/738210-exploring-comp
 lex-free-energy-landscapes-with-innovative-monte-carlo-simulations-david-l
 andau-university-of-georgia
LOCATION:Pavillon Roger-Gaudry \, 2900\, boul. Édouard-Montpetit\, Local M
 -415\, Montréal\, QC\, Canada
SUMMARY:Exploring Complex Free Energy Landscapes with Innovative Monte Carl
 o Simulations - David Landau (University of Georgia)
DESCRIPTION:Complexity is everywhere in nature\, and it often manifests its
 elf in the existence of a rough free energy landscape that is extraordinar
 ily difficult to investigate.  Computer simulations have become the metho
 d of choice for studying a wide variety of systems\, but traditional algor
 ithms fail when the free energy has multiple minima and maxima that may be
  widely separated in phase space.  We will introduce a generic\, parallel
  Wang-Landau Monte Carlo sampling method[1] that is naturally suited for i
 mplementation on massively parallel\, petaflop supercomputers. The approac
 h introduces a replica-exchange framework involving densities of states th
 at are determined iteratively for overlapping windows in energy space\, ea
 ch via traditional Wang-Landau sampling.  The framework is valid for mode
 ls of soft and hard condensed matter\, including systems of biological int
 erest.  The significant scalability\, performance advantages\, and genera
 l applicability of the method are demonstrated using thousands of computin
 g cores for several quite different models of interacting particles.  Sys
 tems studied include those possessing discrete as well as those with conti
 nuous degrees of freedom\, including those with complex free energy landsc
 apes and topological constraints.
\n 
\n[1] T. Vogel\, Y. W. Li\, T. Wüs
 t\, and D. P. Landau\, Phys. Rev. Lett. 110\,
\n210603 (2013)\; Phys. Rev.
  E 90\, 023302 (2014).
\nLa conférence est pour tout public et le café e
 st servi dès 11h30.
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