Accelerating materials discovery through high-throughput ab initio computing
Université catholique de Louvain
Many essential materials properties can nowadays be computed through ab initio methods. When coupled with the exponential rises in computational resources, this predictive power provides the opportunity for large-scale computational searches for new materials in many technological fields. Tens of thousands of compounds can be screened by their computed properties focusing experiments on the most promising candidates. In my talk, I will outline some of the challenges and opportunities of this new high-throughput approach focusing on a few key areas such as Li-ion batteries and transparent conducting oxides. I will also present the Materials Project: a general freely accessible database of high-throughput computed properties (http://www.materialsproject.org).
Dr Geoffroy Hautier works currently as a FNRS and Marie Curie postdoctoral fellow with Professor Xavier Gonze at Université Catholique de Louvain (Belgium). Dr Hautier received a master in Materials Science and Engineering from Université Libre de Bruxelles (Belgium) as well as a master in Engineering from Ecole Centrale Paris (France). He received his PhD in Materials Science and Engineering from the Massachusetts Institute of Technology (MIT) in 2011 under Professor Gerbrand Ceder's supervision. Dr Hautier research focuses on the high-throughput computational search for new materials. He has been applying this new approach in various fields, mainly energy related, such as Li-ion battery cathodes, oxynitrides photocatalysts, and p-type transparent conducting oxides.