Jump to: Files | Wiki

EMT_Asap__MD_128315414717_004

Title
A single sentence description.
Effective Medium Theory (EMT) potential driver v004
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 3.11.5.


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).


HISTORY:

Changes in 004:

* Fixed a small memory leak.


Changes in 003:

* Updated to KIM API version 2.0.0.


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.
Content Origin https://gitlab.com/asap/asap
Contributor schiotz
Maintainer schiotz
Author Jakob Schiøtz
Publication Year 2019
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Jacobsen KW, Stoltze P, Nørskov JK (1996) A semi-empirical effective medium theory for metals and alloys. Surface Science 366(2):394–402. doi:10.1016/0039-6028(96)00816-3

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MD_128315414717_004
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_004
DOI 10.25950/7e5b8be7
https://doi.org/10.25950/7e5b8be7
https://search.datacite.org/works/10.25950/7e5b8be7
KIM Item TypeModel Driver
KIM API Version2.0
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
98.35% C++
1.65% C
Previous Version EMT_Asap__MD_128315414717_003



Wiki

Wiki is ready to accept new content.

Login to edit Wiki content