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Mapping continuous potentials to discrete forms.

Chris Thomson1, Leo Lue2, Marcus N Bannerman1

  • 1School of Engineering, University of Aberdeen, Fraser Noble Building, Kings College, Aberdeen AB24 3UE, United Kingdom.

The Journal of Chemical Physics
|February 12, 2015
PubMed
Summary
This summary is machine-generated.

This study optimizes converting continuous inter-particle potentials to discrete forms for efficient event-driven molecular dynamics. Accuracy can be traded for speed by controlling discontinuities, with good agreement for static and dynamic properties.

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Area of Science:

  • Computational Physics
  • Materials Science
  • Chemical Physics

Background:

  • Molecular dynamics simulations rely on accurate inter-particle potentials.
  • Continuous potentials pose challenges for efficient event-driven simulations.
  • Discrete potentials offer advantages but require careful construction.

Purpose of the Study:

  • To develop and evaluate algorithms for converting continuous inter-particle potentials to accurate discrete forms.
  • To minimize discontinuities while maintaining accuracy.
  • To enable efficient application of event-driven molecular dynamics to diverse force models.

Main Methods:

  • Evaluation of existing and novel algorithms for potential conversion.
  • Application of conversion techniques to the Lennard-Jones potential.
  • Analysis of computational cost and accuracy trade-offs based on the number of discontinuities.

Main Results:

  • A linear relationship between computational cost and the number of discontinuities was discovered.
  • Optimized discrete forms showed excellent agreement for static and dynamic properties.
  • The discrete Lennard-Jones potential outperformed the continuous form at gas densities but was slower at high densities.

Conclusions:

  • Controlled introduction of discontinuities allows for a balance between accuracy and computational speed.
  • The developed conversion techniques facilitate direct comparison between event-driven and time-driven molecular dynamics.
  • Optimized discrete potentials are effective for simulating material properties.