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New empirical approach for the structure and energy of covalent systems
Abstract
Empirical interatomic potentials permit the calculation of structural properties and energetics of complex systems. A new approach for constructing such potentials, by explicitly incorporating the dependence of bond order on local environment, permits an improved description of covalent materials. In particular, a new potential for silicon is presented, along with results of extensive tests which suggest that this potential provides a rather realistic description of silicon. The limitations of the potential are discussed in detail.
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Cited by
Kresse, G., & Hafner, J. (1994) · Physical Review B · doi:10.1103/physrevb.49.14251 · Cited by 23,019
Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., in 't Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., et al. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2021.108171 · Cited by 12,598
The ReaxFF reactive force-field: development, applications and future directions
Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M. J., Aktulga, H. M., et al. (2016) · npj Computational Materials · doi:10.1038/npjcompumats.2015.11 · Cited by 2,363
The General Utility Lattice Program ( GULP )
Gale, J. D., & Rohl, A. L. (2003) · Molecular Simulation · doi:10.1080/0892702031000104887 · Cited by 2,265
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
Smidstrup, S., Markussen, T., Vancraeyveld, P., Wellendorff, J., Schneider, J., Gunst, T., Verstichel, B., Stradi, D., Khomyakov, P. A., Vej-Hansen, U. G., et al. (2020) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/ab4007 · Cited by 1,920
Metadata
- Authors
- Tersoff, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1988-04-15
- Volume
- 37
- Issue
- 12
- Pages
- 6991-7000
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2147415793
- Cited by
- 3,529
- References
- 0
- FWCI
- 19.98
- Type
- journal article
- Language
- en
- Open access
- closed
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- Tersoff, J. (1988). New empirical approach for the structure and energy of covalent systems. Physical Review B. https://doi.org/10.1103/physrevb.37.6991
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
