Taylor-expansion Monte Carlo simulations of classical fluids in the canonical and grand canonical ensemble (Q1891084)

The Taylor-expansion method is introduced by which Monte Carlo (MC) simulations in the canonical ensemble can be speeded up significantly. Substantial gains in computational speed of \(20\%-40\%\) over conventional implementations of the MC technique are obtained over a wide range of densities in homogeneous bulk phases. The basic philosophy behind the Taylor expansion method is a division of the neighborhood of each atom (or molecule) into three different spatial zones. Interactions between atoms belonging to each zone are treated at different levels of computational sophistication.