Quantum computation of the thermodynamics, structural and transport properties of Lennard-Jones liquid systems: The Feynman-Hibbs approach

The properties of liquid helium, liquid methane and liquid neon are calculated over a large range of temperature from classical molecular dynamics simulations. The molecular interactions are represented by Lennard-Jones pair potentials supplemented by quantum corrections following the Feynman-Hibbs approach. Results include thermodynamics, structural and transport properties for the quantum and the classical Lennard-Jones models. By increasing the number of iterations, we observe a decrease in the uncertainties in the stress autocorrelation function. The data reported in the paper are also compared, where possible, with previous path-integral simulation results and with available experimental information.