Pseudopotentials for centroid molecular dynamics: Application to self-diffusion in liquid para-hydrogen

The path integral centroid formulation of quantum Boltzmann statistical mechanics is employed to obtain temperature dependent pairwise effective pseudopotentials for use in centroid molecular dynamics (CMD) simulations of liquid para-hydrogen at 25 and 14 K. The self-diffusion constants calculated from these simulations are in good agreement with experiment, and with the results of more time consuming calculations based on the same theory. The CMD with pairwise centroid pseudopotential approach is therefore demonstrated to provide an extremely efficient and straightforward method for including quantum dynamical effects within a classical simulation framework.