Direct estimation of the partition function from computer simulation.
We propose an approximate method for directly estimating the partition function of classical, many-body model systems. The accessible part of the phase space is determined from a single simulation. We introduce the method for the hard-sphere fluid and solid. The best performance is found in the dense fluid regime, close to freezing density and in the solid crystal. Defining hard-core effective diameters, the method can be applied to systems with soft-core interactions. We present results of exploratory calculations for the Lennard-Jones liquid.
Baranyai
András
A
Department of Theoretical Chemistry, Eötvös University, H-1528, P.O. Box 32, Budapest 112, Hungary.