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Article
Spatially adaptive grand canonical ensemble Monte Carlo simulations
PHYSICAL REVIEW E
  • A Chatterjee
  • MA Katsoulakis, University of Massachusetts - Amherst
  • DG Vlachos
Publication Date
2005
Abstract
A spatially adaptive Monte Carlo method is introduced directly from the underlying microscopic mechanisms, which satisfies detailed balance, gives the correct noise, and describes accurately dynamic and equilibrium states for adsorption-desorption (grand canonical ensemble) processes. It enables simulations of large scales while capturing sharp gradients with molecular resolution at significantly reduced computational cost. A posteriori estimates, in the sense used in finite-elements methods, are developed for assessing errors (information loss) in coarse-graining and guiding mesh generation.
Comments

The published version is located at http://pre.aps.org/abstract/PRE/v71/i2/e026702

Pages
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Citation Information
A Chatterjee, MA Katsoulakis and DG Vlachos. "Spatially adaptive grand canonical ensemble Monte Carlo simulations" PHYSICAL REVIEW E Vol. 71 Iss. 2 (2005)
Available at: http://works.bepress.com/markos_katsoulakis/24/