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Data-Mining-Driven Quantum Mechanics for the Prediction of Structure

Published online by Cambridge University Press:  31 January 2011

G. Ceder ,
D. Morgan ,
C. Fischer ,
K. Tibbetts  and
S. Curtarolo
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Abstract

The prediction of crystal structure is a key outstanding problem in materials science and one that is fundamental to computational materials design. We argue that by combining the predictive accuracy of quantum mechanics with data mining tools to extract knowledge from a large body of historical experimental or computational results, this problem can be successfully addressed.

Keywords

ab initiocrystal structuresimulation
Type
Research Article
Information
MRS Bulletin , Volume 31 , Issue 12: Materials Informatics , December 2006 , pp. 981 - 985
Copyright
Copyright © Materials Research Society 2006

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