Year: 1995
Type: article
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 ${\mathrm{C}}_{60}$ starting from random atomic coordinates.
Source: Physical Review Letters
Authors: D. M. Deaven, K. M. Ho
Institution: Ames National Laboratory
Language: English
Subfield: Artificial Intelligence
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2092188627