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

✍ Scribed by August Calhoun; Marc Pavese; Gregory A. Voth

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 457 KB
• Volume: 262
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(96)01109-8

✦ Synopsis

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 calculation is clone in a multi-tiered parallel, or "hyper-parallel", manner that significantly extends the range of applications.