Making the most of materials computations

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Science  14 Oct 2016:
Vol. 354, Issue 6309, pp. 180-181
DOI: 10.1126/science.aah4776

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For more than a century, materials scientists have accumulated experimental data on the structures of chemical compounds and the thermal, electronic, and mechanical properties that they exhibit. These data have been a cornerstone in the development, selection, and design of materials (1). In the past decade, experimental data have been augmented by an explosion of computational data from quantum-mechanical calculations, which can be obtained more quickly and in some cases with comparable accuracy. Most of the data have been obtained via density functional theory (DFT), which calculates the electronic structure of a material and thereby provides atomic-scale information about its properties. Although databases can store all of these data, managing and fully utilizing this vast resource presents many challenges.