Ray Shan
Sandia National Labs
tnshan at sandia.gov

Charge equilibration for many-body potentials

In systems containing atoms with different charges and electronegativities, charge transfer and the electrostatic interactions between the resulting charged atoms are of critical importance. In molecular dynamics simulations charge equilibration (QEq) approach based on the electronegativity equalization principle allows interatomic charge transfer and assigns new charge on atoms based on their surrounding environment. Charge equilibration can be solved self consistently or with an extended Lagrangian scheme. In this talk, I will briefly introduce the different charge models and QEq solvers currently implemented in LAMMPS