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Ab initio modelling

Genesis of crystal structures

Nature Materials volume 4, pages 362–363 (2005)Cite this article

Genetic algorithms prove useful to distil a complex quantum mechanical calculation of interatomic interactions down to its simplest mathematical expression. This makes it possible to predict the structure of new compounds from first principles.

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Figure 1: Tackling quantum complexity.

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  1. Department of Materials Science and Engineering, Northwestern University, Evanston, 60208, Illinois, USA

    Axel van de Walle

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  1. Axel van de Walle
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van de Walle, A. Genesis of crystal structures. Nature Mater 4, 362–363 (2005). https://doi.org/10.1038/nmat1378

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