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First principles methods using CASTEP

Stewart J. Clark; Matthew Segall; Chris J. Pickard; P. J. Hasnip; Matt Probert; Keith Refson; M. C. Payne · Zeitschrift für Kristallographie - Crystalline Materials · 2005

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Author / responsible party
Stewart J. Clark; Matthew Segall; Chris J. Pickard; P. J. Hasnip; Matt Probert; Keith Refson; M. C. Payne
Publisher
Zeitschrift für Kristallographie - Crystalline Materials
Year
2005
Language
English

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Summary

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Abstract The CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.

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APA 7

Clark, S. J, Segall, M, Pickard, C. J, Hasnip, P. J, Probert, M, Refson, K, & Payne, M. C. (2005). First principles methods using CASTEP. https://doi.org/10.1524/zkri.220.5.567.65075

MLA

Clark, Stewart J, et al. "First principles methods using CASTEP." 2005. https://doi.org/10.1524/zkri.220.5.567.65075.

Chicago

Clark, Stewart J, Matthew Segall, Chris J. Pickard, P. J. Hasnip, Matt Probert, Keith Refson, and M. C. Payne. 2005. "First principles methods using CASTEP.". https://doi.org/10.1524/zkri.220.5.567.65075.

Harvard

Clark, S. J. et al. 2005, First principles methods using CASTEP, Zeitschrift für Kristallographie - Crystalline Materials, available at: https://doi.org/10.1524/zkri.220.5.567.65075 [Accessed 9 Aug. 2026].

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Resource details

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Title
First principles methods using CASTEP
Author / contributors
Stewart J. Clark; Matthew Segall; Chris J. Pickard; P. J. Hasnip; Matt Probert; Keith Refson; M. C. Payne
Publisher
Zeitschrift für Kristallographie - Crystalline Materials
Publication year
2005
Language
English

Subjects

Explore related resources through these subjects.

CASTEP; Code (set theory); Computer science; Programming language; Density functional theory; Computational chemistry; Chemistry; Set (abstract data type)
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