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LJ_Shifted__MD_498634107543_004

Title
A single sentence description.
Driver for the Lennard-Jones model uniformly shifted to have zero energy at the cutoff radius v004
Description This is a driver for the Lennard-Jones (LJ) 6-12 pair potential model, uniformly shifted by a constant value so as to have zero energy at the cutoff radius. The driver reads in the cutoff radius and the LJ parameters energy (in eV) and sigma (in Angstrom).
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
The original Lennard-Jones (LJ) potential does not have a cutoff. Introducing a cutoff and shifting the potential will change its predictions. The LJ potential is appropriate for noble gas elements and other systems where van der Waals interactions are dominant.
Contributor tadmor
Maintainer tadmor
Creator Ellad Tadmor
Publication Year 2020
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] Driver for the Lennard-Jones model uniformly shifted to have zero energy at the cutoff radius v004. OpenKIM; 2020. doi:10.25950/bdffd6a6

[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_498634107543_004
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_Shifted__MD_498634107543_004
DOI 10.25950/bdffd6a6
https://doi.org/10.25950/bdffd6a6
https://search.datacite.org/works/10.25950/bdffd6a6
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.
100.00% Fortran
Previous Version LJ_Shifted__MD_498634107543_003



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