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Force fields for silicas and aluminophosphates based on ab initio calculations
Open accessAbstract
We address the problem of finding interatomic force fields for silicas from ab initio calculations on small clusters. It is shown that the force field cannot be determined from cluster data alone; incorporation of bulk-system information into the force field remains essential. Bearing this in mind, we derive a force field based on both microscopic (ab initio) and macroscopic (experimental) data. This force field combines accuracy with transferability to other polymorphs. The possibility of parametrizing other elements is also demonstrated.
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Cited by
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Metadata
- Authors
- van Beest, B. W. H., Kramer, G. J., & van Santen, R. A.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1990-04-16
- Volume
- 64
- Issue
- 16
- Pages
- 1955-1958
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2075545717
- Cited by
- 1,524
- References
- 0
- FWCI
- 7.73
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: Force fields for silicas and aluminophosphates based on ab initio calculations. https://app.cochat.ai/papers/10.1103/physrevlett.64.1955
- The paper
- van Beest, B. W. H., Kramer, G. J., & van Santen, R. A. (1990). Force fields for silicas and aluminophosphates based on ab initio calculations. Physical Review Letters. https://doi.org/10.1103/physrevlett.64.1955
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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.
