Building and browsing ab initio computational databases in quest 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 the experiments. 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 the challenges and opportunities in materials discovery offered by high-throughput ab initio computing in searching for materials with exceptional optical and electronic properties. Examples from the fields of transparent conducting oxides and electrides will be especially highlighted. As high-throughput computing generates large amounts of data, I will finish my talk by giving an update on the new properties recently added to the Materials Project (http://www.materialproject.org), including electronic transport but also phonon and vibrational properties.