2 # KIM-API: An API for interatomic models
3 # Copyright (c) 2013--2022, Regents of the University of Minnesota.
10 # SPDX-License-Identifier: LGPL-2.1-or-later
12 # This library is free software; you can redistribute it and/or
13 # modify it under the terms of the GNU Lesser General Public
14 # License as published by the Free Software Foundation; either
15 # version 2.1 of the License, or (at your option) any later version.
17 # This library is distributed in the hope that it will be useful,
18 # but WITHOUT ANY WARRANTY; without even the implied warranty of
19 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 # Lesser General Public License for more details.
22 # You should have received a copy of the GNU Lesser General Public License
23 # along with this library; if not, write to the Free Software Foundation,
24 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
28 This directory (LennardJones612_UniversalShifted__MO_959249795837_003) contains
29 a Lennard-Jones model defined for the entire set of KIM API particle types.
31 * Sigma parameters are set to (2^{-1/6})*r_0, where r_0 is the atomic covalent
32 radius. Covalent radii for elements 1--96 were taken from Wolfram
33 Mathematica's `ElementData["CovalentRadius"]' command. Covalent radii for
34 elements 97--118 were taken from Fig. 3 of the article Pyykko, M. Atsumi,
35 J. Chem. Eur. J. 15 (2009) 12770.
37 * Epsilon parameters are set to the bond dissociation energy. Bond
38 dissociation energies for elements 1--55, 57--60, and 61--84 were taken from
39 the CRC Handbook of Chemistry and Physics, 91st Edition, Ed. W.H. Haynes,
40 2010. (as posted here:
41 http://staff.ustc.edu.cn/~luo971/2010-91-CRC-BDEs-Tables.pdf)
43 The value (cohesive energy, in this case) for element 56 was obtained from
44 p. 50 in Charles Kittel. Introduction to Solid State Physics, 8th
45 edition. Hoboken, NJ: John Wiley & Sons, Inc, 2005.
47 The bond dissociation energy value for element 61 was obtained from
48 "Interpolation scheme for the cohesive energies for the lanthanides and
49 actinides" Borje Johansson and Anders Rosengren, Phys. Rev. B 11, 1367 (1975).
51 The bond dissociation energies for elements 85--118 were not found in the
52 literature. Thus, the values used here are approximated by subtracting 10%
53 from the value for the element in the same Group (column) and previous Period
54 (row) of the periodic table.
56 * Cutoff parameters are set to 4.0*sigma. This corresponds to a cutoff energy
57 of approximately epsilon/1024.
59 * Lorentz-Berthelot mixing rules are used for interactions between unlike
60 particles. Each interaction potential is shifted to zero energy at its cutoff
