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DimerContinuityC1__VC_303890932454_003

Title
A single sentence description.
Verification Check of Dimer C1 Continuity v003
Description Determines whether a model has a continuous energy and first gcderivative, i.e. belongs to the C^1 continuity class, for all possible dimers. For a model supporting N species, there are N + N!/(2(N-2)!) dimers for all possible species combinations. For each dimer, the equilibrium separation and cutoff are determined. The continuity across the cutoff is assessed. Then an analysis is performed to detect any discontinuities from half the equilibrium distance to the cutoff. Although the verification check only requires C^1 continuity to pass, continuity up to 3rd order is checked and reported.
Disclaimer
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None
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Published on KIM 2019
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
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VC_303890932454_003
Extended KIM ID
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DimerContinuityC1__VC_303890932454_003
DOI 10.25950/dd375e86
https://doi.org/10.25950/dd375e86
https://commons.datacite.org/doi.org/10.25950/dd375e86
KIM Item TypeVerification Check
Properties
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
ase
Programming Language(s)
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100.00% Python
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