Dresden 2017 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 77: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - VI (joint session DS, HL, MA, MM, O, TT, organized by O)

TT 77.5: Talk

Thursday, March 23, 2017, 17:15–17:30, GER 38

Predicting new materials and their properties with supercomputers: the example of perovskites — •Silvana Botti¹ and Miguel A.L. Marques² — ¹Institut für Festkörpertheorie und -optik, Friedrich-Schiller Universität Jena, Max-Wien-Platz 1, 07743 Jena — ²Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany

Can new materials with optimized properties be designed using supercomputers?

I will try to convince you through the example of the search of new perovskites that first-principles calculations can efficiently speed up the discovery of new materials.

Theoretical approaches based and going beyond density functional theory ally today accuracy and efficiency, and are therefore suitable tools for understanding the physics not only of simple perfect crystals, but also of nanostructured materials, doped semiconductors, interfaces, alloys, etc. As a result, ab initio simulations of spectroscopic properties can finally account for the complexity of "real" experimental samples, allowing accurate comparison of calculated and measured structural and excitation properties. The powerful combination of theoretical spectroscopy with high-throughput calculations, structural prediction and machine learning can therefore provide a precious guide to experimentalists in the search of new materials.