1Effective Medium Theory (EMT) model driver based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap). 2 3Effective 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. 4 5The 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. 6 7These files are based on Asap version 3.11.5. 8 9 10REFERENCES: 11 12[1] Jacobsen, K. W., Stoltze, P., & Nørskov, J.: "A semi-empirical effective medium theory for metals and alloys". Surf. Sci. 366, 394–402 (1996). 13 14[2] Jacobsen, K. W., Nørskov, J., & Puska, M.: "Interatomic interactions in the effective-medium theory". Phys. Rev. B 35, 7423–7442 (1987). 15 16[3] Jacobsen, K. W.: "Bonding in Metallic Systems: An Effective-Medium Approach". Comments Cond. Mat. Phys. 14, 129-161 (1988). 17 18[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & Nørskov, J.: "Ab initio potential for solids". Phys. Rev. B 46, 3798–3809 (1992). 19 20 21HISTORY: 22 23Changes in 004: 24 25* Fixed a small memory leak. 26 27 28Changes in 003: 29 30* Updated to KIM API version 2.0.0. 31 32 33Changes in 002: 34 35* Bug fix: version 001 would crash with most tests/simulators due to an internal consistency test failing. 36 37* Bug fix: version 001 reported a slightly too short cutoff, leading to small inaccuracies (probably only for Au). 38 39* Bug fix: Memory leaks removed. 40 41* Enhancement: version 002 now supports ghost atoms (parallel simulations, many other tests). 42 43* Enhancement: version 002 now supports all neighbor list types, although the half lists give the best performance. 44 45 46KNOWN ISSUES / BUGS: 47 48* On-the-fly modifications of the parameters is not supported. It should be implemented. 49 50