Evolutionary metadynamics: a novel method to predict crystal structures
نویسندگان
چکیده
منابع مشابه
Evolutionary metadynamics: a novel method to predict crystal structures†
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a reasonable initial structure. We use the cell shape as collective variable and evolutionary variation operators developed in the context of the USPEX method [Og...
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ژورنال
عنوان ژورنال: CrystEngComm
سال: 2012
ISSN: 1466-8033
DOI: 10.1039/c2ce06642d