The path integral centroid formulation of quantum Boltzmann statistical mechanics was used to obtain temperature-dependent pair-wise effective pseudopotentials for use in centroid simulations of liquid para-hydrogen at 25 and 14K. The self-diffusion coefficients calculated from these simulations were in good agreement with experiment, and with the results of more time-consuming calculations based upon the same theory. Centroid molecular dynamics with a pair-wise centroid pseudopotential approach was therefore demonstrated to provide an extremely efficient and straightforward method for including quantum dynamic effects within a classical simulation framework.

Pseudopotentials for Centroid Molecular Dynamics. Application to Self-Diffusion in Liquid Para-Hydrogen. Pavese, M., Voth, G.A.: Chemical Physics Letters, 1996, 249[3-4], 231-6