Molecular geometry optimization with a genetic algorithm
Journal Article
·
· Physical Review Letters
- Physics Department, Ames Laboratory U.S. DOE, Ames, Iowa 50011 (United States)
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 C{sub 60} starting from random atomic coordinates.
- Research Organization:
- Ames National Laboratory
- DOE Contract Number:
- W-7405-ENG-82
- OSTI ID:
- 76563
- Journal Information:
- Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 2 Vol. 75; ISSN 0031-9007; ISSN PRLTAO
- Country of Publication:
- United States
- Language:
- English
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