Prediction of new battery materials based on ab initio computations

First principles or ab initio computations are revolutionizing the materials design process. The advent of high-throughput computational screening is especially disruptive. By computing properties for thousands of materials, researchers can now target the chemistries and compounds of greatest interest. In this short review paper, we present an overview of the status of computational Li-ion battery electrode design. We focus especially on high-throughput search and on cathode materials. We review briefly the properties assessable through first principles computations and present results of high-throughput computational screening approaches. We also highlight the importance of using large computational databases to perform data mining studies and explore the correlations, chemical trends and limits in cathode materials properties.