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(fsd3)A study of massively parallel implementations of quantum statistical mechanics algorithms.


EMSL Project ID
2286

Abstract

We will study the implementation of molecular quantum statistical mechanical algorithms on massively parallel architectures. We will initially investigate the implementation of Monte Carlo Feynman path integration. We will also consider centroid-dynamics algorithms.We will study the decay in correlation between replicated configurations. This will help determine the feasibility and potential advantage of parallel architectures for quantum statistical mechanics calculations.

Project Details

Project type
Capability Research
Start Date
2001-07-20
End Date
2002-10-01
Status
Closed

Team

Principal Investigator

Gregory Schenter
Institution
Pacific Northwest National Laboratory