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Fluid Dynamics Seminar

Mon., Feb. 18, 2013, 4:00 PM
Cullimore, Room 611
New Jersey Institute of Technology

Numerical Analysis of Parallel Replica Dynamics

Gideon Simpson

School of Mathematics, University of Minnesota

Abstract

Parallel replica dynamics was proposed by A.F. Voter (LANL) as a tool for accelerating molecular dynamics simulations characterized by a sequence of infrequent, but rapid, transitions from one state to another. An example would be the migration of a defect through a crystal. Parallel replica dynamics accelerates this by simulating many replicas simultaneously, concatenating the simulation times of the realizations as though it were a single long trajectory. This motivates important questions: Is parallel replica dynamics algorithm doing what we hope? For what systems will it be useful? How do we implement it efficiently? In this talk, I will thoroughly describe the algorithm and report on progress towards rigorous justification. Open questions and related problems will also be discussed.