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Ab initio molecular dynamics with variable cell shape: Application toMgSiO3
Abstract
We report the development of an ab initio constant pressure extended molecular dynamics method with variable cell shape. This is a symmetry conserving method which allows for efficient structural searches and optimizations in spaces with preselected symmetry groups. We have used it to investigate ${\mathrm{MgSiO}}_{3}$, a perovskite, the marjor Earth-forming mineral phase which exists particularly in the lower mantle. We predict its structural behavior up to pressures which exceed the highest values reached in this region.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Yao, C., Wu, Z., Zou, F., & Sun, W. (2018) · Geochemistry, Geophysics, Geosystems · doi:10.1029/2017gc007396 · Cited by 29
Metadata
- Authors
- Wentzcovitch, R. M., Martins, J. L., & Price, G. D.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1993-06-21
- Volume
- 70
- Issue
- 25
- Pages
- 3947-3950
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2026599698
- Cited by
- 318
- References
- 1
- FWCI
- 9.98
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Ab initio molecular dynamics with variable cell shape: Application toMgSiO3. https://app.cochat.ai/papers/10.1103/physrevlett.70.3947
- The paper
- Wentzcovitch, R. M., Martins, J. L., & Price, G. D. (1993). Ab initio molecular dynamics with variable cell shape: Application toMgSiO3. Physical Review Letters. https://doi.org/10.1103/physrevlett.70.3947
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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.
