Parameter optimization of Tersoff interatomic potentials using a genetic algorithm

Abstract

A method has been developed that gives advanced Tersoff interatomic potential parameters describing nonequilibrium atomic structures. A genetic algorithm is used to optimize many potential parameters that are fitted to the first principle cohesive energies of various systems, including bulk systems with atomic defects and amorphous, surface, or cluster systems, which are under stress. This optimization method converges towards a set of potential parameters that well describe not only crystals but also amorphous systems. In this work, the Tersoff potential for carbon is discussed.