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Morse_QuinticSmoothed__MD_093895395358_003

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
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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 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% C
Previous Version Morse_QuinticSmoothed__MD_093895395358_002



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