Path integral simulations of condensed phase Lennard-Jones systems

Abstract

Energies, pressures and radial distribution functions have been computed for Lennard-Jones (LJ) neon and helium at respectively five and two state points where quantum effects are significant. Three variants of Feynman's discretized path integral method—without exchange—have been used and the number of ‘beads’ in the Feynman rings has been varied. The results are compared with those obtained by classical Monte Carlo simulation and (where possible) with experimental data and previously published simulations.