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Morse_SigmoidalSmoothed__MD_199191711608_002

Title
A single sentence description.
Morse pair potential with sigmoidal smoothing at cutoff v002
Description This Model Driver implements a logistic function as the cutoff for the Morse pair potential. It takes five parameters: (1) the cutoff separation in angstroms, (2) the logistic Width, (3) the epsilon parameter in eV, (4) the C parameter in inverse angstroms, and (5) the equilibrium pair separation 'Rzero' in angstroms.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Ryan
Maintainer Ryan
Author Hao Xu and Ryan S. Elliott
Publication Year 2019
Item Citation

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] Xu H, Elliott RS. Morse pair potential with sigmoidal smoothing at cutoff v002. OpenKIM; 2019. doi:10.25950/5ef5443c

[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.
Short KIM ID
The unique KIM identifier code.
MD_199191711608_002
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_SigmoidalSmoothed__MD_199191711608_002
DOI 10.25950/5ef5443c
https://doi.org/10.25950/5ef5443c
https://search.datacite.org/works/10.25950/5ef5443c
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_SigmoidalSmoothed__MD_199191711608_001



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