Fitting of interatomic potentials without forces: A parallel particle swarm optimization algorithm

摘要

We present a methodology for fitting interatomic potentials to ab initio data, using the particle swarm optimization (PSO) algorithm, needing only a set of positions and energies as input. The prediction error of energies associated with the fitted parameters can be close to 1 meV/atom or lower, for reference energies having a standard deviation of about 0.5 eV/atom.Wetested our method by fitting a Sutton-Chen potential for copper from ab initio data, which is able to recover structural and dynamical properties, and obtain a better agreement of the predicted melting point versus the experimental value, as compared to the prediction of the standard Sutton-Chen parameters.