Efficient hybrid evolutionary optimization of interatomic potential models

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@Article{Brown:2010:JCP,
  author =       "W. Michael Brown and Aidan P. Thompson and 
                 Peter A. Schultz",
  title =        "Efficient hybrid evolutionary optimization of
                 interatomic potential models",
  journal =      "Journal of Chemical Physics",
  year =         "2010",
  volume =       "132",
  number =       "2",
  pages =        "024108",
  keywords =     "genetic algorithms, genetic programming, potential
                 energy functions, search problems",
  ISSN =         "1089-7690",
  DOI =          "doi:10.1063/1.3294562",
  size =         "13 pages",
  abstract =     "The lack of adequately predictive atomistic empirical
                 models precludes meaningful simulations for many
                 materials systems. We describe advances in the
                 development of a hybrid, population based optimisation
                 strategy intended for the automated development of
                 material specific inter atomic potentials. We compare
                 two strategies for parallel genetic programming and
                 show that the Hierarchical Fair Competition algorithm
                 produces better results in terms of transferability,
                 despite a lower training set accuracy. We evaluate the
                 use of hybrid local search and several fitness models
                 using system energies and/or particle forces. We
                 demonstrate a drastic reduction in the computation time
                 with the use of a correlation-based fitness statistic.
                 We show that the problem difficulty increases with the
                 number of atoms present in the systems used for model
                 development and demonstrate that vectorisation can help
                 to address this issue. Finally, we show that with the
                 use of this method, we are able to 'rediscover' the
                 exact model for simple known two- and three-body
                 interatomic potentials using only the system energies
                 and particle forces from the supplied atomic
                 configurations.",
  notes =        "34.20.Cf

                 Department of Multiscale Dynamic Material Modeling,
                 Sandia National Laboratories, Albuquerque, New Mexico
                 87185-1322, USA",
}

Genetic Programming entries for W Michael Brown Aidan P Thompson Peter A Schultz

Citations