Mapping continuous potentials to discrete forms
Thomson, Chris and Lue, L. and Bannerman, Marcus N. (2014) Mapping continuous potentials to discrete forms. Journal of Chemical Physics, 140 (3). 034105. ISSN 0021-9606 (https://doi.org/10.1063/1.4861669)
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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.
ORCID iDs
Thomson, Chris, Lue, L. ORCID: https://orcid.org/0000-0002-4826-5337 and Bannerman, Marcus N.;-
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Item type: Article ID code: 47015 Dates: DateEvent15 January 2014PublishedSubjects: Technology > Engineering (General). Civil engineering (General)
Technology > Chemical engineeringDepartment: Faculty of Engineering > Chemical and Process Engineering Depositing user: Pure Administrator Date deposited: 28 Feb 2014 12:23 Last modified: 04 Oct 2024 00:20 Related URLs: URI: https://strathprints.strath.ac.uk/id/eprint/47015