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.
Pages
-
Volume
71
Issue
2
Recommended Citation
Chatterjee, A; Katsoulakis, MA; and Vlachos, DG, "Spatially adaptive grand canonical ensemble Monte Carlo simulations" (2005). PHYSICAL REVIEW E. 454.
Retrieved from https://scholarworks.umass.edu/math_faculty_pubs/454
Comments
The published version is located at http://pre.aps.org/abstract/PRE/v71/i2/e026702