Mapping continuous potentials to discrete forms

Chris Thomson, Leo Lue, Marcus N. Bannerman

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum number of discontinuities. This allows the event-driven molecular dynamics technique to be efficiently applied to the wide range of continuous force models available in the literature, and facilitates a direct comparison of event-driven and time-driven molecular dynamics. The performance of the proposed conversion techniques are evaluated through application to the Lennard-Jones model. A surprising linear dependence of the computational cost on the number of discontinuities is found, allowing accuracy to be traded for speed in a controlled manner. Excellent agreement is found for static and dynamic properties using a relatively low number of discontinuities. For the Lennard-Jones potential, the optimized discrete form outperforms the original continuous form at gas densities but is significantly slower at higher densities.
Original languageEnglish
Article number034105
JournalThe Journal of Chemical Physics
Volume140
Issue number3
Early online date15 Jan 2014
DOIs
Publication statusPublished - Jan 2014

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Molecular dynamics
discontinuity
Lennard-Jones potential
Density of gases
Density (specific gravity)
molecular dynamics
gas density
dynamic characteristics
costs
Costs

Cite this

Mapping continuous potentials to discrete forms. / Thomson, Chris; Lue, Leo; Bannerman, Marcus N.

In: The Journal of Chemical Physics, Vol. 140, No. 3, 034105, 01.2014.

Research output: Contribution to journalArticle

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