Professor Geoffroy Hautier delivered an A3MD Distinguished Seminar entitled: “Finding the needle in the haystack: accelerated identification of materials with exceptional opto-electronic properties”
Essential materials properties can now be assessed through ab initio methods. When coupled with the exponential rise in computational power, this predictive power provides an opportunity for large-scale computational searches for new materials. We can now screen thousands of materials by their computed properties even before starting any experimental work. This computational paradigm allows experimentalists to focus on the most promising candidates and enable researchers to efficiently and rapidly explores new chemical spaces. In this talk, I will present how this approach has been used to identify unexpected materials with exceptional opto-electronic properties. I will especially focus on some of our latest work in several fields from new p-type transparent conducting materials to electrides. I will outline the challenges and opportunities in the field of high-throughput materials discovery and discuss the growing use of machine learning and materials databases such as the Materials Project.