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Environment-Dependent Interatomic Potential (EDIP) model driver v002
Description This model driver is a C-based implementation of the three-body Environment Dependent Interatomic Potential (EDIP) developed by Martin Bazant and Efthemios Kaxiras and published in 1996, a bond-order potential primarily used to simulate a wide variety of structures and defects associated with silicon, carbon, and germanium. The implementation itself is based on version 1.1 of the C code published by Bazant on http://web.mit.edu/bazant/www/EDIP/index.html. All functional forms are evaluated analytically, i.e. no splines are used for evaluation.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Implementer Daniel S. Karls
Developer Joao F. Justo
Martin Z. Bazant
Efthimios Kaxiras
Vasily V Bulatov
Sidney Yip
Published on KIM 2018
How to Cite

This Model Driver originally published in [1-3] is archived in OpenKIM [4-6].

[1] Bazant MZ, Kaxiras E. Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves. Physical Review Letters. 1996Nov;77(21):4370–3. doi:10.1103/PhysRevLett.77.4370

[2] Bazant MZ, Kaxiras E, Justo JF. Environment-dependent interatomic potential for bulk silicon. Physical Review B. 1997Oct;56(14):8542–52. doi:10.1103/PhysRevB.56.8542

[3] Justo JF, Bazant MZ, Kaxiras E, Bulatov VV, Yip S. Interatomic potential for silicon defects and disordered phases. Physical Review B. 1998Aug;58(5):2539–50. doi:10.1103/PhysRevB.58.2539

[4] Karls DS, Justo JF, Bazant MZ, Kaxiras E, Bulatov VV, Yip S. Environment-Dependent Interatomic Potential (EDIP) model driver v002. OpenKIM; 2018. doi:10.25950/75c4686e

[5] 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

[6] 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
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Extended KIM ID
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DOI 10.25950/75c4686e
KIM Item TypeModel Driver
KIM API Version2.0
Previous Version EDIP__MD_506186535567_001

EDIP__MD_506186535567_002.txz Tar+XZ Linux and OS X archive
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2024-03-29T18:00:03.663578575 karls
2021-08-24T14:42:47.145030 karls