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EMT_Asap__MD_128315414717_002

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.

These files are based on Asap version 3.8.1 (SVN revision 1738).


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).


CHANGES:

Changes in 002:

* Bug fix: version 001 would crash with most tests/simulators due to an internal
consistency test failing.



* Bug fix: version 001 reported a slightly too short cutoff, leading to small
inaccuracies (probably only for Au).


* Bug fix: Memory leaks removed.



* Enhancement: version 002 now supports ghost atoms (parallel simulations, many
other tests).



* Enhancement: version 002 now supports all neighbor list types, although the
half lists give the best performance.




KNOWN ISSUES / BUGS:

* On-the-fly modifications of the parameters is not supported. It should be
implemented.

* More testing is needed.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor schiotz
Maintainer schiotz
Author Jakob Schiøtz
Publication Year 2015
Item Citation Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MD_128315414717_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.
EMT_Asap__MD_128315414717_002
Citable Link https://openkim.org/cite/MD_128315414717_002
KIM Item TypeModel Driver
KIM API Version1.6
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
98.47% C++
1.53% C
Previous Version EMT_Asap__MD_128315414717_001



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