This package implements the Second Moment Tight Binding - QEq (SMTB-Q) potential for the description of ionocovalent bonds in oxides. Authors: Nicolas Salles, Emile Maras, Olivier Politano, Robert Tetot at LAAS-CNRS in France. Contact emails: lammps@u-bourgogne.fr, nsalles@laas.fr See the doc page for the pair_style smtbq command to get started. There are potential files for this potential in the potentials dir. There are example scripts for using this package in examples/USER/smtbq.
sjplimp
authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14519 f3b2605a-c512-4ea7-a41b-209d697bcdaa
Name | Last commit | Last update |
---|---|---|
.. | ||
README | ||
pair_smtbq.cpp | ||
pair_smtbq.h |