News and Views
Nature Materials 4, 362 - 363 (2005)
doi:10.1038/nmat1378
Ab initio modelling: Genesis of crystal structures
Axel van de Walle1
- Axel van de Walle is at the Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA. e-mail: avdw@alum.mit.edu
Abstract
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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