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CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
Abstract
CRYSTAL [1] computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock [2], Density Functional and various hybrid approximations. CRYSTAL was developed during nearly 30 years (since 1976) [3] by researchers of the Theoretical Chemistry Group in Torino (Italy), and the Computational Materials Science group in CLRC (Daresbury, UK), with important contributions from visiting researchers, as documented by the main authors list and the bibliography. The basic features of the program CRYSTAL are presented, with two examples of application in the field of crystallography [4, 5].
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Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Cited by
Valenzano, L., Civalleri, B., Chavan, S., Bordiga, S., Nilsen, M. H., Jakobsen, S., Lillerud, K. P., & Lamberti, C. (2011) · Chemistry of Materials · doi:10.1021/cm1022882 · Cited by 1,919
Self-citationMaschio, L., Kirtman, B., Rérat, M., Orlando, R., & Dovesi, R. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4824443 · Cited by 211
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Metadata
- Authors
- Dovesi, R., Orlando, R., Civalleri, B., Roetti, C., Saunders, V. R., & Zicovich-Wilson, C. M.
- Venue
- Zeitschrift für Kristallographie - Crystalline Materials
- Publisher
- Walter de Gruyter GmbH
- Published
- 2005-05-01
- Volume
- 220
- Issue
- 5-6
- Pages
- 571-573
- ISSN
- 2194-4946 (ISSN-L)
- 2196-7105
- OpenAlex
- W2074975483
- Cited by
- 920
- References
- 1
- FWCI
- 2.25
- Type
- journal article
- Language
- en
- Open access
- closed
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- The paper
- Dovesi, R., Orlando, R., Civalleri, B., Roetti, C., Saunders, V. R., & Zicovich-Wilson, C. M. (2005). CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals. Zeitschrift für Kristallographie - Crystalline Materials. https://doi.org/10.1524/zkri.220.5.571.65065
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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