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EMT_Asap__MD_128315414717_000

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 TypeModel Driver
KIM API Version1.5
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

Models using this Model Driver



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