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

Hyper-parallel algorithms for centroid m

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

✍ August Calhoun; Marc Pavese; Gregory A. Voth 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 457 KB

Centroid molecular dynamics (CMD) calculations are performed on liquid para-hydrogen at tow 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 calc