Hyper-parallel tempering Monte Carlo: Application to the Lennard-Jones fluid and the restricted primitive model

A new generalized hyper-parallel tempering Monte Carlo simulation method is presented. The method is particularly useful for simulation of many-molecu le complex systems, where rough energy landscapes and inherently long chara cteristic relaxation times can pose formidable obstacles to effective sampl ing of relevant regions of configuration space. In this paper, we demonstra te the effectiveness of the new method by implementing it in a grand canoni cal ensemble for the Lennard-Jones fluid and the restricted primitive model . Coexistence curves and critical behavior have been explored by the new me thod. Our numerical results indicate that the new algorithm can be orders o f magnitude more efficient than previously available techniques. (C) 1999 A merican Institute of Physics. [S0021-9606(99)50945-8].