Predicting crystal structures with data mining of quantum calculations |
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Authors: | Curtarolo Stefano Morgan Dane Persson Kristin Rodgers John Ceder Gerbrand |
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Affiliation: | Department of Materials Science and Engineering, MIT, Cambridge, Massachusetts 02139, USA. |
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Abstract: | Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited predictive power. In this Letter, we transfer the concept of heuristic rule extraction to a large library of ab initio calculated information, and we demonstrate that this can be developed into a tool for crystal structure prediction. |
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