An improved method for classic molecular dynamics of polarizable molecules is proposed. The method uses a predictor, one evaluation of the electrostatic field per integration step, and relaxation (damping). The self-consistent solution is approximated with error of the second order (with respect to the timestep). The time reversibility (long-time energy conservation) error is of the (2n - 1)th order, where n is the predictor length. The method is easy to implement, efficient, accurate, and suitable for any model of polarizability.

Institute of Physical Chemistry Prague Institute of Chemical Technology 166 28 Praha 6 Czech Republic

References provided by Crossref.org

Does the Sign of Charge Affect the Surface Affinity of Simple Ions?

Water Breakup at Fe2O3-Hematite/Water Interfaces: Influence of External Electric Fields from Nonequilibrium Ab Initio Molecular Dynamics