title: Materials Design On-the-Fly.
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.
authors.affiliation: Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility , Max-Wien-Platz 1, 07743 Jena, Germany.|Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon , F-69622 Cedex Villeurbanne, France.
authors.forename: Tiago F T
authors.initials: TF
authors.lastname: Cerqueira
authors.affiliation: Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility , Max-Wien-Platz 1, 07743 Jena, Germany.|Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon , F-69622 Cedex Villeurbanne, France.
authors.forename: Rafael
authors.initials: R
authors.lastname: Sarmiento-Pérez
authors.affiliation: Department of Physics, Universität Basel , Klingelbergstrasse 82, 4056 Basel, Switzerland.
authors.forename: Maximilian
authors.initials: M
authors.lastname: Amsler
authors.affiliation: Centro de Física Computacional, Departamento de Física, Universidade de Coimbra, Rua Larga , 3004-516 Coimbra, Portugal.
authors.forename: F
authors.initials: F
authors.lastname: Nogueira
authors.affiliation: Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility , Max-Wien-Platz 1, 07743 Jena, Germany.|Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon , F-69622 Cedex Villeurbanne, France.
authors.forename: Silvana
authors.initials: S
authors.lastname: Botti
authors.affiliation: Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon , F-69622 Cedex Villeurbanne, France.|Institut für Physik, Martin-Luther-Universität Halle-Wittenberg , D-06099 Halle, Germany.
authors.forename: Miguel A L
authors.initials: MA
authors.lastname: Marques