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LJ_Shifted__MD_498634107543_003

Title
A single sentence description.
Driver for the Lennard-Jones model uniformly shifted to have zero energy at the cutoff radius v003
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 short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform 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
Author Ellad Tadmor
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Jones JE (1924) 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 106(738):441–462. doi:10.1098/rspa.1924.0081

Jones JE (1924) 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 106(738):463–477. doi:10.1098/rspa.1924.0082

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

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MD_498634107543_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_Shifted__MD_498634107543_003
DOI 10.25950/e4ff8da6
https://doi.org/10.25950/e4ff8da6
https://search.datacite.org/works/10.25950/e4ff8da6
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_002



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