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Improved Diffusion Monte Carlo
Author(s) -
Hairer Martin,
Weare Jonathan
Publication year - 2014
Publication title -
communications on pure and applied mathematics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.12
H-Index - 115
eISSN - 1097-0312
pISSN - 0010-3640
DOI - 10.1002/cpa.21526
Subject(s) - monte carlo method , variance (accounting) , algorithm , generalization , rare events , mathematics , computer science , exponential function , workload , diffusion , statistical physics , mathematical optimization , statistics , physics , accounting , business , thermodynamics , operating system , mathematical analysis
We propose a modification, based on the RESTART (repetitive simulation trials after reaching thresholds) and DPR (dynamics probability redistribution) rare event simulation algorithms, of the standard diffusion Monte Carlo (DMC) algorithm. The new algorithm has a lower variance per workload, regardless of the regime considered. In particular, it makes it feasible to use DMC in situations where the “naïve” generalization of the standard algorithm would be impractical due to an exponential explosion of its variance. We numerically demonstrate the effectiveness of the new algorithm on a standard rare event simulation problem (probability of an unlikely transition in a Lennard‐Jones cluster), as well as a high‐frequency data assimilation problem. © 2014 Wiley Periodicals, Inc.