Hyper-parallel algorithms for centroid molecular dynamics: application to liquid para-hydrogen

Centroid molecular dynamics (CMD) calculations are performed on liquid para-hydrogen at low temperatures. The quantum mechanical velocity time correlation functions and self-diffusion constants are calculated at 14 and 25 K, and the self-diffusion constants compare well with experiment. The CMD calculation is done in a multi-tiered parallel, or “hyper-parallel”, manner that significantly extends the range of applications.