| Title
A single sentence description.
|
Morse pair potential with C^2 continuous 5th order polynomial tail v003 |
|---|---|
| Description | This Model Driver implements a C^2 continuous Morse pair potential with its tail given by a fifth-order polynomial. It takes five parameters: (1) the cutoff separation in angstroms, (2) the transition percentage defining the size of the tail, (3) the epsilon parameter in eV, (4) the C parameter in inverse angstroms, and (5) the equilibrium pair separation 'Rzero' in angstroms. The potential is C^2 continuous and has zero for its value and first and second derivatives at the cutoff separation. |
| 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 |
| Implementer | Ryan S. Elliott |
| Developer | John Lennard-Jones |
| Published on KIM | 2019 |
| How to Cite |
This Model Driver originally published in [1] is archived in OpenKIM [2-4]. [1] 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 [2] Elliott RS, Lennard-Jones J. Morse pair potential with C^2 continuous 5th order polynomial tail v003. OpenKIM; 2019. doi:10.25950/832d85a9 [3] 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 [4] 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_093895395358_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.
| Morse_QuinticSmoothed__MD_093895395358_003 |
| DOI |
10.25950/832d85a9 https://doi.org/10.25950/832d85a9 https://commons.datacite.org/doi.org/10.25950/832d85a9 |
| 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% C |
| Previous Version | Morse_QuinticSmoothed__MD_093895395358_002 |
| Morse_QuinticSmoothed_Jelinek_1972_Ar__MO_908645784389_002 |
| Morse_QuinticSmoothed__MD_093895395358_003.txz | Tar+XZ | Linux and OS X archive |
| Morse_QuinticSmoothed__MD_093895395358_003.zip | Zip | Windows archive |