kim-api  2.1.4-git+v2.1.3-git-3-g4c859c7f.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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26 # Ryan S. Elliott
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29 
30 
31 This directory (LennardJones612_UniversalShifted__MO_959249795837_003) contains
32 a Lennard-Jones model defined for the entire set of KIM API particle types.
33 
34 * Sigma parameters are set to (2^{-1/6})*r_0, where r_0 is the atomic covalent
35  radius. Covalent radii for elements 1--96 were taken from Wolfram
36  Mathematica's `ElementData["CovalentRadius"]' command. Covalent radii for
37  elements 97--118 were taken from Fig. 3 of the article Pyykko, M. Atsumi,
38  J. Chem. Eur. J. 15 (2009) 12770.
39 
40 * Epsilon parameters are set to the bond dissociation energy. Bond
41  dissociation energies for elements 1--55, 57--60, and 61--84 were taken from
42  the CRC Handbook of Chemistry and Physics, 91st Edition, Ed. W.H. Haynes,
43  2010. (as posted here:
44  http://staff.ustc.edu.cn/~luo971/2010-91-CRC-BDEs-Tables.pdf)
45 
46  The value (cohesive energy, in this case) for element 56 was obtained from
47  p. 50 in Charles Kittel. Introduction to Solid State Physics, 8th
48  edition. Hoboken, NJ: John Wiley & Sons, Inc, 2005.
49 
50  The bond dissociation energy value for element 61 was obtained from
51  "Interpolation scheme for the cohesive energies for the lanthanides and
52  actinides" Borje Johansson and Anders Rosengren, Phys. Rev. B 11, 1367 (1975).
53 
54  The bond dissociation energies for elements 85--118 were not found in the
55  literature. Thus, the values used here are approximated by subtracting 10%
56  from the value for the element in the same Group (column) and previous Period
57  (row) of the periodic table.
58 
59 * Cutoff parameters are set to 4.0*sigma. This corresponds to a cutoff energy
60  of approximately epsilon/1024.
61 
62 * Lorentz-Berthelot mixing rules are used for interactions between unlike
63  particles. Each interaction potential is shifted to zero energy at its cutoff
64  distance.