| Title
A single sentence description.
|
Effective Medium Theory as implemented in the ASE/Asap code. |
|---|---|
| Description |
Effective Medium Theory (EMT) model driver based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap). Effective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms. The functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory, see Ref 4. REFERENCES: [1] Jacobsen, K. W., Stoltze, P., & Nørskov, J.: "A semi-empirical effective medium theory for metals and alloys". Surf. Sci. 366, 394–402 (1996). [2] Jacobsen, K. W., Nørskov, J., & Puska, M.: "Interatomic interactions in the effective-medium theory". Phys. Rev. B 35, 7423–7442 (1987). [3] Jacobsen, K. W.: "Bonding in Metallic Systems: An Effective-Medium Approach". Comments Cond. Mat. Phys. 14, 129-161 (1988). [4] Chetty, N., Stokbro, K., Jacobsen, K. W., & Nørskov, J.: "Ab initio potential for solids". Phys. Rev. B 46, 3798–3809 (1992). KNOWN ISSUES / BUGS: * This implementation does not support ghost atoms, i.e. NumberOfContributingParticles must be equal to NumberOfParticles. If this is not the case, the ghost atoms are not handled the way OpenKIM expects. This limitation should be stated in the .kim file (is that possible?) or a test should be inserted in the code catching it. In the long run, this should be fixed in Asap. For more info, see https://trac.fysik.dtu.dk/projects/Asap/ticket/48 * On-the-fly modifications of the parameters is not supported. It should be implemented. * More testing is needed. All URLs refer to the TRAC bug handling system of ASAP. You can check there if the issues have been addressed. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
This implementation does not support ghost atoms, i.e. NumberOfContributingParticles must be equal to NumberOfParticles. If this is not the case, the ghost atoms are not handled the way OpenKIM expects. This limitation should be stated in the .kim file (is that possible?). In the long run, this should be fixed in Asap. For more info, see https://trac.fysik.dtu.dk/projects/Asap/ticket/48 |
| Contributor |
Jakob Schiøtz |
| Maintainer |
Jakob Schiøtz |
| Published on KIM | 2014 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MD_128315414717_000 |
| 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.
| EMT_Asap__MD_128315414717_000 |
| Citable Link | https://openkim.org/cite/MD_128315414717_000 |
| KIM Item Type | Model Driver |
| KIM API Version | 1.5 |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 98.56% C++ 1.44% C |
| EMT_Asap__MD_128315414717_000.txz | Tar+XZ | Linux and OS X archive |
| EMT_Asap__MD_128315414717_000.zip | Zip | Windows archive |