MICROCANONICAL MONTE-CARLO SIMULATION OF THERMODYNAMIC PROPERTIES

A rigorous sampling procedure in configurational phase space is used t o simulate any thermodynamic property in the microcanonical ensemble. It is shown how two classical choices of W in Boltzmann's S=k(B) in W differ for small systems and become numerically equivalent in the ther modynamic limit. The same holds true for the comparison with classical molecular dynamics simulations. A comparison with the best empirical equations of state for the Lennard-Jones system shows that this Monte Carlo method is as accurate and reliable as any other simulation techn ique. (C) 1998 American Institute of Physics. [S0021-9606(98)50544-2].