Spatially adaptive grand canonical ensemble Monte Carlo simulations

Publication Date

2005

Journal or Book Title

PHYSICAL REVIEW E

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

-

Volume

71

Issue

2

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