This talk will focus on how 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. Invited speaker Dr. Kristin Aslaug Persson is a Staff Scientist at the Lawrence Berkeley National Laboratory (LBNL) where she leads The Materials Project, which she co-founded with Gerbrand Ceder at MIT.
Image caption: User map (snap shot) for the month of August illustrating the impact of the Materials Project (people logging in to check for materials, get inspiration, etc.)
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 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 60,000 materials and millions of 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, and insight as enabled by the Materials Project infrastructure and computing resources.
Dr. Kristin Aslaug Persson is an Assistant Professor at UC Berkeley with a joint appointment with the Lawrence Berkeley National Laboratory. She obtained her Ph.D in Theoretical Physics at the Royal Institute of Technology in Stockholm, Sweden in 2001. During the years 2001-2008 she held a postdoctoral appointment and later a research associate position at MIT.
Dr. Persson is the Director of The Materials Project which is an open ‘Google’ of materials data and – to date – has attracted more than 23,000 users worldwide. She is also the Director of the 2012 BES-funded ‘Materials Project Center for Functional Electronic Materials Design’ and leads one of the five thrusts in the BES-funded Joint Center for Energy Storage Research (JCESR).
Persson is also a PI of the Batteries for Advanced Transportation Technologies program and leads the Theory Guiding Synthesis effort in the 2014 EFRC Center for Next Generation Materials Design (CNGMD). In 2009 she co-founded the clean-energy start-up Pellion Technologies Inc., recipient of an ARPA-E award in 2010 for developing high-energy rechargeable magnesium batteries. She was awarded the 2013 LBNL Director’s Award for Exceptional Scientific Achievement.