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Computational materials science

Trustworthy predictions

Nature volume 493, pages 314–315 (2013)Cite this article

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A method has been developed to compute the precise quantum-mechanical properties of certain insulators. This approach avoids the uncertainties that are intrinsic to predictions made using existing approaches. See Article p.365

One of the great promises of computational materials science, physics and chemistry is the ability to predict the properties of materials accurately and reliably. Knowledge of a material's elemental composition and some hints of its structure should be sufficient to predict and explain the material's intrinsic strength, for example, or its suitability for catalysis or energy storage, and whether it displays any unusual physical phenomena. In other words, researchers in these fields hope to combine the rational design of materials with the means to accurately determine how they function. On page 365 of this issue, Booth et al.1 report a computational method that brings this goal a step closerFootnote 1.

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Notes

  1. *This article and the paper under discussion1 were published online on 19 December 2012.

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Authors and Affiliations

  1. Paul R. C. Kent is at the Center for Nanophase Materials Sciences and the Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6494, USA.,

    Paul R. C. Kent

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  1. Paul R. C. Kent
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Correspondence to Paul R. C. Kent.

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Kent, P. Trustworthy predictions. Nature 493, 314–315 (2013). https://doi.org/10.1038/nature11767

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