Abstract
We present a method for reliably determining the lowest energy structure of an atomic cluster in an arbitrary model potential. The method is based on a genetic algorithm, which operates on a population of candidate structures to produce new candidates with lower energies. Our method dramatically outperforms simulated annealing, which we demonstrate by applying the genetic algorithm to a tight-binding model potential for carbon. With this potential, the algorithm efficiently finds fullerene cluster structures up to starting from random atomic coordinates.
- Received 19 January 1995
DOI:https://doi.org/10.1103/PhysRevLett.75.288
©1995 American Physical Society