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Molecular Geometry Optimization with a Genetic Algorithm
Open accessAbstract
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.
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Citations
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Pickard, C. J., & Needs, R. J. (2011) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/23/5/053201 · Cited by 1,302
Wan, C., Zhang, Z., Dong, J., Xu, M., Pu, H., Baumann, D., Lin, Z., Wang, S., Huang, J., Shah, A. H., et al. (2023) · Nature Materials · doi:10.1038/s41563-023-01584-3 · Cited by 404
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Theoretical study of hydrogenation of the doubly aromatic B 7 − cluster
Alexandrova, A. N., Koyle, E., & Boldyrev, A. I. (2006) · Journal of Molecular Modeling · doi:10.1007/s00894-005-0035-5 · Cited by 52
Li, S., Feng, L., Wang, H., Lin, Y., Sun, Z., Xu, L., Xu, Y., Liu, X., Li, W.-X., Wei, S., et al. (2025) · Nature Nanotechnology · doi:10.1038/s41565-024-01824-w · Cited by 50
Meta-heuristics meet sports: A systematic review from the viewpoint of nature-inspired algorithms
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Metadata
- Authors
- Deaven, D. M., & Ho, K. M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1995-07-10
- Volume
- 75
- Issue
- 2
- Pages
- 288-291
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2092188627
- Cited by
- 1,136
- References
- 0
- FWCI
- 19.15
- Type
- journal article
- Language
- en
- Open access
- green
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