Parameter optimization of Tersoff interatomic potentials using a genetic algorithm

A method that gives the parameters of advanced Tersoff interatomic potentia ls for describing nonequilibrium atomic structures has been developed. This method uses a genetic algorithm to optimize the Tersoff potential paramete rs fitted to first-principles-calculated cohesive energies of various carbo n systems, including bulk systems with atomic defects and amorphous, surfac e, or cluster systems under stress. These optimized parameters converge tow ards a set of Tersoff potential parameters that well describes not only cry stals but also amorphous systems.