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

✍ Scribed by N. Tchouar; M. Benyettou; F. Ould Kadour

• Publisher: Elsevier Science
• Year: 2005
• Tongue: English
• Weight: 191 KB
• Volume: 122
• Category: Article
• ISSN: 0167-7322
• DOI: 10.1016/j.molliq.2005.04.005

✦ Synopsis

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.