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Directors:
Randolph E. Bank
Philip E. Gill
Michael Holst

Administrative Contact:
Terry Le

Office: AP&M 7431
Phone: (858)534-9813
Fax: (858)534-5273
E-mail: tele@ucsd.edu
Numerical Analysis of Parallel Replica Dynamics

Gideon Simpson
University of Minnesota

Abstract:

Parallel replica dynamics was proposed by A.F. Voter 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.

Friday, January 18, 2013
10:00AM AP&M 5402