#
# KIM-API: An API for interatomic models
# Copyright (c) 2013--2022, Regents of the University of Minnesota.
# All rights reserved.
#
# Contributors:
#    Ryan S. Elliott
#    Andrew Akerson
#
# SPDX-License-Identifier: LGPL-2.1-or-later
#
# This library is free software; you can redistribute it and/or
# modify it under the terms of the GNU Lesser General Public
# License as published by the Free Software Foundation; either
# version 2.1 of the License, or (at your option) any later version.
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# This library is distributed in the hope that it will be useful,
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
# Lesser General Public License for more details.
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# Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
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This directory (LennardJones612_UniversalShifted__MO_959249795837_003) contains
a Lennard-Jones model defined for the entire set of KIM API particle types.

* Sigma parameters are set to (2^{-1/6})*r_0, where r_0 is the atomic covalent
  radius.  Covalent radii for elements 1--96 were taken from Wolfram
  Mathematica's `ElementData["CovalentRadius"]' command.  Covalent radii for
  elements 97--118 were taken from Fig. 3 of the article Pyykko, M. Atsumi,
  J. Chem. Eur. J. 15 (2009) 12770.

* Epsilon parameters are set to the bond dissociation energy.  Bond
  dissociation energies for elements 1--55, 57--60, and 61--84 were taken from
  the CRC Handbook of Chemistry and Physics, 91st Edition, Ed. W.H. Haynes,
  2010. (as posted here:
  http://staff.ustc.edu.cn/~luo971/2010-91-CRC-BDEs-Tables.pdf)

  The value (cohesive energy, in this case) for element 56 was obtained from
  p. 50 in Charles Kittel. Introduction to Solid State Physics, 8th
  edition. Hoboken, NJ: John Wiley & Sons, Inc, 2005.

  The bond dissociation energy value for element 61 was obtained from
  "Interpolation scheme for the cohesive energies for the lanthanides and
  actinides" Borje Johansson and Anders Rosengren, Phys. Rev. B 11, 1367 (1975).

  The bond dissociation energies for elements 85--118 were not found in the
  literature.  Thus, the values used here are approximated by subtracting 10%
  from the value for the element in the same Group (column) and previous Period
  (row) of the periodic table.

* Cutoff parameters are set to 4.0*sigma.  This corresponds to a cutoff energy
  of approximately epsilon/1024.

* Lorentz-Berthelot mixing rules are used for interactions between unlike
  particles. Each interaction potential is shifted to zero energy at its cutoff
  distance.
