Abstract:

Advanced materials are essential to economic and societal development, with applications in multiple industries, from clean energy, to national security, and human welfare. Traditional empirical and 'one-at-a-time' materials testing is unlikely to meet our future materials innovation challenges in a timely manner. Historically, novel materials exploration has been slow and expensive, taking on average 18 years from concept to commercialization. What is needed is a scalable approach that leverages the talent of the US materials research community and enables a rational design and synthesis of materials from atoms to functionality. The Materials Project (www.materialsproject.org) is harnessing the power of supercomputing together with state of the art quantum mechanical theory to compute the properties of all known inorganic materials and beyond, design novel materials and offer the data for free to the community together with online analysis and design algorithms. The current release contains data derived from quantum mechanical calculations for over 70,000 materials and millions of associated properties. The software infrastructure enables thousands of calculations per week - enabling screening and predictions - for both novel solid as well as molecular species with target properties. To exemplify the approach of first-principles high-throughput materials design, we will make a deep dive into some of the ongoing work, showcasing the rapid iteration between ideas, new materials development, computations, emergent machine learning and insight as enabled by the Materials Project infrastructure and computing resources.

Bio:

Kristin Persson uses atomistic and first-principles computational methods coupled with high-performance computing technology and machine learning methods to advance materials for clean energy production and storage. Kristin obtained her Ph.D. in Theoretical Physics at the Royal Institute of Technology in Stockholm, Sweden in 2001. She is a tenured Associate Professor in Materials Science and Engineering at UC Berkeley with a joint appointment as Faculty Staff Scientist at LBNL where she leads several large research teams including The Materials Project (www.materialsproject.org) and the Cross-cutting Thrust in the Joint Center for Energy Storage Research. In 2009 she co-founded the clean-energy start-up Pellion Technologies Inc. (www.pelliontech.com), recipient of an ARPA-E award in 2010 for developing high-energy rechargeable batteries. She has received the 2013 Lawrence Berkeley Director's Award for Exceptional Scientific Achievement and the 2017 TMS Early Career Faculty Fellow Award. She holds several patents in the clean energy space and has co-authored more than 100 peer-reviewed publications.