- author = "A. Slepoy and M. D. Peters and A. P. Thompson",
- title = "Searching for globally optimal functional forms for interatomic potentials using genetic programming with parallel tempering",
- journal = "Journal of Computational Chemistry",
- year = "2007",
- volume = "28",
- number = "15",
- pages = "2465--2471",
- keywords = "genetic algorithms, genetic programming",
-
DOI = "
doi:10.1002/jcc.20710",
-
abstract = "Molecular dynamics and other molecular simulation
methods rely on a potential energy function, based only
on the relative coordinates of the atomic nuclei. Such
a function, called a force field, approximately
represents the electronic structure interactions of a
condensed matter system. Developing such approximate
functions and fitting their parameters remains an
arduous, time-consuming process, relying on expert
physical intuition. To address this problem, a
functional programming methodology was developed that
may enable automated discovery of entirely new
force-field functional forms, while simultaneously
fitting parameter values. The method uses a combination
of genetic programming, Metropolis Monte Carlo
importance sampling and parallel tempering, to
efficiently search a large space of candidate
functional forms and parameters.
The methodology was tested using a nontrivial problem with a well-defined globally optimal solution: a small set of atomic configurations was generated and the energy of each configuration was calculated using the Lennard-Jones pair potential. Starting with a population of random functions, our fully automated, massively parallel implementation of the method reproducibly discovered the original Lennard-Jones pair potential by searching for several hours on 100 processors, sampling only a minuscule portion of the total search space. This result indicates that, with further improvement, the method may be suitable for unsupervised development of more accurate force fields with completely new functional forms.",
- notes = "See also \cite{oai:arXiv.org:cs/0608078}. Multiscale Dynamic Materials Modeling Department, Sandia National Laboratories, Albuquerque, New Mexico 87185",
- bibdate = "2007-11-27",
- bibsource = "DBLP, http://dblp.uni-trier.de/db/journals/jcc/jcc28.html#SlepoyPT07",
