Statistical Ensembles for Monte Carlo Simulation
We introduce the concept of a statistical ensemble and outline the principal distinguishing features of those ensembles which are most commonly employed in computer simulations. We then demonstrate explicitly how each of the ensembles considered can be incorporated within a Monte Carlo simulation framework and discuss the physical situations in which each is most efficient. Finally we discuss the concept and utility of extended ensembles and describe, by way of an example, how information on liquidgas phase coexistence can obtained by combining the grand canonical ensemble with multicanonical extended sampling.
KeywordsMonte Carlo Canonical Ensemble Statistical Ensemble Grand Canonical Ensemble Free Energy Difference
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