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Searching for globally optimal functional forms for interatomic potentials using genetic programming with parallel

A Slepoy1, M D Peters, A P Thompson

  • 1Multiscale Dynamic Materials Modeling Department, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

Journal of Computational Chemistry
|June 15, 2007
PubMed
Summary
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This study introduces an automated method for discovering new molecular force fields. The approach successfully rediscovered the Lennard-Jones potential, paving the way for novel, accurate simulations.

Area of Science:

  • Computational chemistry
  • Materials science
  • Physical chemistry

Background:

  • Molecular dynamics simulations require accurate potential energy functions, known as force fields.
  • Developing these force fields is a complex, expert-driven process.
  • Existing methods for force field development are time-consuming and rely heavily on intuition.

Purpose of the Study:

  • To develop a novel methodology for the automated discovery of force-field functional forms and parameter fitting.
  • To enable the creation of entirely new and more accurate force fields.
  • To reduce the reliance on expert intuition in force field development.

Main Methods:

  • A functional programming methodology combining genetic programming, Metropolis Monte Carlo importance sampling, and parallel tempering.

Related Experiment Videos

  • Efficiently searching a vast space of candidate functional forms and parameters.
  • Automated, massively parallel implementation for efficient computation.

    • Main Results:

    • The automated method successfully rediscovered the Lennard-Jones pair potential from random functions.
    • The discovery was achieved within hours on 100 processors, exploring a small fraction of the search space.
    • The methodology demonstrated reproducible results, indicating robustness.

    Conclusions:

    • The developed automated methodology shows significant promise for unsupervised force field development.
    • Further improvements may lead to the creation of highly accurate force fields with novel functional forms.
    • This approach could revolutionize the development of simulation methods in condensed matter physics and chemistry.