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A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction
Open accessAbstract
A genetic algorithm is described that is suitable for determining the global minimum energy configurations of crystal structures and which can also be used as a polymorph search technique. This algorithm requires no prior assumptions about unit cell size, shape, or symmetry, nor about the ionic configuration within the unit cell. This therefore enables true ab initio crystal structure and polymorph prediction. Our algorithm uses a real-space representation of the population members, and makes use of a periodic cut for the crossover operation. Results on large Lennard-Jones systems with fcc- and hcp-commensurate cells show robust convergence to the bulk structure from a random initial assignment and an ability to successfully discriminate between competing low enthalpy configurations. Results from an ab initio carbon polymorph search show the spontaneous emergence of both Lonsdaleite and graphite-like structures.
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Cited by
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Wang, Y., Lv, J., Zhu, L., & Ma, Y. (2010) · Physical Review B · doi:10.1103/physrevb.82.094116 · Cited by 2,747
The high-throughput highway to computational materials design
Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053
Crystal structure prediction from first principles
Woodley, S. M., & Catlow, R. (2008) · Nature Materials · doi:10.1038/nmat2321 · Cited by 733
Hautier, G., Fischer, C. C., Jain, A., Mueller, T., & Ceder, G. (2010) · Chemistry of Materials · doi:10.1021/cm100795d · Cited by 580
Lejaeghere, K., Van Speybroeck, V., Van Oost, G., & Cottenier, S. (2014) · Critical Reviews in Solid State and Materials Sciences · doi:10.1080/10408436.2013.772503 · Cited by 560
Metadata
- Authors
- Abraham, N. L., & Probert, M. I. J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2006-06-07
- Volume
- 73
- Issue
- 22
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2073820346
- Cited by
- 168
- References
- 0
- FWCI
- 5.86
- Type
- journal article
- Language
- en
- Open access
- green
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