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Materials Design On-the-Fly

Authors: Tiago F. T. Cerqueira, Rafael Sarmiento-PĂ©rez, Maximilian Amsler, F. Nogueira, Silvana Botti, Miguel A. L. Marques

Ref.: J. Chem. Theory Comput. 11, 3955-3960 (2015)

Abstract: The dream of any solid-state theorist is to be able to predict new materials with tailored properties from scratch, i.e., without any input from experiment. Over the past decades, we have steadily approached this goal. Recent developments in the field of high-throughput calculations focused on finding the best material for specific applications. However, a key input for these techniques still had to be obtained experimentally, namely, the crystal structure of the materials. Here, we give a step further and show that one can indeed optimize material properties using as a single starting point the knowledge of the periodic table and the fundamental laws of quantum mechanics. This is done by combining state-of-the-art methods of global structure prediction that allow us to obtain the ground-state crystal structure of arbitrary materials, with an evolutionary algorithm that optimizes the chemical composition for the desired property. As a first showcase demonstration of our method, we perform an unbiased search for superhard materials and for transparent conductors. We stress that our method is completely general and can be used to optimize any property (or combination of properties) that can be calculated in a computer.

DOI: 10.1021/acs.jctc.5b00212