Spatially adaptive grand canonical ensemble Monte Carlo simulationsPHYSICAL REVIEW E
AbstractA 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.
Citation InformationA 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/