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High-throughput electronic structure theory: do we need to calculate always everything?

Stefano Sanvito

Recorded 30 May 2017 in Lausanne, Vaud, Switzerland

Course: High-throughput computations: general methods and applications using AiiDA - May, 2017


The development of novel materials is a strong enabler for any technology, and often technology and materials innovation cannot be separated. Unfortunately, the process of finding new materials, optimal for a given application, is lengthy, often unpredictable and has a low throughput. Here I will describe a systematic pathway to the discovery of novel materials, which demonstrates an unprecedented throughput and discovery speed. The method can be applied to any materials class and any potential application. I will use the example of magnetism to introduce the main features of the method, and I will demonstrate the discovery of several new high-performance magnets. Furthermore, I will highlight how such high-throughput schemes can be combined with machine-learning methods for data-mining to extract novel materials designing rules and for identifying new prototypes for further investigation.

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