| 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 | |
| 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 Type | Model Driver |
| KIM API Version | 2.0 |
| 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 |
| LJ_Shifted__MD_498634107543_003.txz | Tar+XZ | Linux and OS X archive |
| LJ_Shifted__MD_498634107543_003.zip | Zip | Windows archive |
| Metadata snapshot archives: https://s3.openkim.org/archives/model_drivers/MD_498634107543_003 | ||