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LJ__MD_414112407348_003

Title
A single sentence description.
Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003
Description This is a driver, tuned for efficiency, for the Lennard-Jones (LJ) 6-12 pair potential model. It supports the option to be truncated to have zero energy above a specified cutoff radius or shifted to have a continuous energy at the cutoff radius. The driver is capable of supporting multiple species interactions. If only "like-like" interactions are specified then the driver use the Lorentz-Berthelot mixing rules to generate the unlike interaction parameters. See the README file for details. Version 002 fixes the unit conversion for the cutoffs and sigma values.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Ryan S. Elliott
Maintainer Ryan S. Elliott
Publication Year 2018
Item Citation

This Model Driver originally published in [1-3] is archived in OpenKIM [4-6].

[1] Jones JE. On the Determination of Molecular Fields. I. From the Variation of the Viscosity of a Gas with Temperature. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1924;106(738):441–62. doi:10.1098/rspa.1924.0081

[2] Jones JE. On the Determination of Molecular Fields. II. From the Equation of State of a Gas. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1924;106(738):463–77. doi:10.1098/rspa.1924.0082

[3] Lennard-Jones JE. On the Forces between Atoms and Ions. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1925;109(752):584–497. doi:10.1098/rspa.1925.0147

[4] Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003. OpenKIM; 2018. doi:10.25950/ac258694

[5] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[6] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MD_414112407348_003
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
LJ__MD_414112407348_003
DOI 10.25950/ac258694
https://doi.org/10.25950/ac258694
https://search.datacite.org/works/10.25950/ac258694
KIM Item TypeModel Driver
KIM API Version2.0
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
97.33% C++
2.67% Shell
Previous Version LJ__MD_414112407348_002



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