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Structure prediction and its applications in computational materials design

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.

Print publication date: 18 Nov 2015
Copyright year: 2016
Print ISBN: 978-1-78262-115-7
PDF eISBN: 978-1-78262-270-3
ePub eISBN: 978-1-78262-770-8
Citation: