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SPR Chemical Modelling
Chemical Modelling: Volume 12
Edited by
Michael Springborg;
Michael Springborg
University of Saarland, Germany
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Jan-Ole Joswig
Jan-Ole Joswig
Dresden University of Technology, Germany
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Volume
12
Hardback ISBN:
978-1-78262-115-7
PDF ISBN:
978-1-78262-270-3
EPUB ISBN:
978-1-78262-770-8
Special Collection:
2015 ebook collection
No. of Pages:
350
Publication date:
18 Nov 2015
Book Chapter
Structure prediction and its applications in computational materials design
By
Qiang Zhu
Department of Geosciences, SUNY Stony Brook Stony Brook NY USA qiang.zhu@stonybrook.edu
Qiang Zhu
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Artem R. Oganov
Department of Geosciences, SUNY Stony Brook Stony Brook NY USA qiang.zhu@stonybrook.edu Moscow Institute of Physics and Technology Dolgoprudny city Moscow Russia International Center for Materials Discovery, School of Materials Sciences and Engineering, Northwestern Polytechnical Univerisity Xi'an China
Artem R. Oganov
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Qingfeng Zeng
International Center for Materials Discovery, School of Materials Sciences and Engineering, Northwestern Polytechnical Univerisity Xi'an China
Qingfeng Zeng
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Xiangfeng Zhou
School of Physics, Nankai Univeristy Tianjin China
Xiangfeng Zhou
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Published:18 Nov 2015
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Special Collection: 2015 ebook collection
Citation
Qiang Zhu, Artem R. Oganov, Qingfeng Zeng, Xiangfeng Zhou, 2015. "Structure prediction and its applications in computational materials design", Chemical Modelling: Volume 12, Michael Springborg, Jan-Ole Joswig
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Structure prediction has proved to be a powerful tool in computational design of materials. This review summarized principles of global optimization methods applied to structure prediction. We introduced the USPEX method based on evolutionary algorithms as a tool for structure prediction. In particular, we discussed its recent progress in search for new materials with variable stoichiometry and optimal physical properties, and its extension to various low-dimensional systems.
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