lammps

History

Axel Kohlmeyer c041727e4f remove dead code and reduce trivial compiler warnings (clang++)		2017-03-27 14:28:50 -04:00
..
README	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14187 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2015-10-23 00:30:53 +00:00
pair_smtbq.cpp	remove dead code and reduce trivial compiler warnings (clang++)	2017-03-27 14:28:50 -04:00
pair_smtbq.h	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14409 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2016-01-11 16:01:39 +00:00

README

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.