Molecular dynamics of potential models with polarizability: comparison of methods

Three methods for molecular dynamics of models with induced dipoles are optimized for accuracy and performance and compared: the predicted iteration method, the always stable predictor-corrector method, and the extended Lagrangian method (Car-Parrinello approach). The comparison criteria include thermodynamic quantities (energy, pressure, averaged induced dipoles), control quantities (total energy conservation, energy equipartition, errors in induced dipoles), and computer time. We recommend the always stable predictor-corrector method as a compromise between accuracy, speed and simulation consistency. (C) 2003 Elsevier B.V. All rights reserved.