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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
Durham University University of Cambridge University of York Rutherford Appleton Laboratory
来源Zeitschrift für Kristallographie - Crystalline Materials
年份2005
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摘要与影响
摘要 · 完整
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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学术脉络
学科主题
物理Advanced Chemical Physics Studies
Advanced Physical and Chemical Molecular Interactions · Chemical and Physical Properties of Materials
参考文献 30
Van der Waals Density Functional for General Geometries
被引 5,641M. Dion, Hanna A. Rydberg, Elsebeth Schröder · Physical Review Letters · 2004
Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study
被引 1,760Victor Milman, B. Winkler, J. A. White · International Journal of Quantum Chemistry · 2000
<i>Ab initio</i>molecular-dynamics techniques extended to large-length-scale systems
被引 138T. A. Arias, M. C. Payne, J. D. Joannopoulos · Physical review. B, Condensed matter · 1992
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被引 12,469Xinchen Wang, Kazuhiko Maeda, Arne Thomas · Nature Materials · 2008
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