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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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Cited by
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
Oganov, A. R., & Glass, C. W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2210932 · Cited by 2,596
Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
Baletto, F., & Ferrando, R. (2005) · Reviews of Modern Physics · doi:10.1103/revmodphys.77.371 · Cited by 1,811
Ab initio random structure searching
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
Genetic algorithms for computational materials discovery accelerated by machine learning
Jennings, P. C., Lysgaard, S., Hummelshøj, J. S., Vegge, T., & Bligaard, T. (2019) · npj Computational Materials · doi:10.1038/s41524-019-0181-4 · Cited by 269
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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- Deaven, D. M., & Ho, K. M. (1995). Molecular Geometry Optimization with a Genetic Algorithm. Physical Review Letters. https://doi.org/10.1103/physrevlett.75.288
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