Distinguished Seminar in Computational Science and Engineering

Distinguished Seminar in Computational Science and Engineering

October 14, 2021, 12 PM ET

Data-Driven Design for Energy Materials
Kristin Persson
Professor of Materials Science and Engineering
University of California, Berkeley
Faculty Staff Scientist
Lawrence Berkeley National Laboratory

Recorded Seminar YouTube Link:

Fueled by our abilities to compute materials properties and characteristics orders of magnitude faster than they can be measured and recent advancements in harnessing literature data, we are entering the era of the fourth paradigm of science: data-driven materials design. The Materials Project (www.materialsproject.org) uses supercomputing together with state-of-the-art quantum mechanical theory to compute the properties of 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 first-principles calculations for over 130,000 materials and millions of properties. The resource supports a growing community of materials researchers and engineers, currently over 200,000 registered users and – on average – over 2 million data records served each day through the API. 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 our approach we will highlight a few projects related to energy-relevant materials that have been successfully concluded or are being pursued using our data informed materials design approach. Such projects include a reaction network to understand the solid electrolyte interface formation and discovery of novel electrolyte salts. 

Kristin Persson is the Director of the Molecular Foundry, a user facility at Lawrence Berkeley National Lab (LBNL), a Professor at the University of California, Berkeley and a Faculty Senior Scientist at LBNL.  She is the Director and founder of the Materials Project (www.materialsproject.org); one of the most visible of the Materials Genome Initiative (MGI) funded programs attracting >200,000 users worldwide with thousands of unique users accessing the site every day. She is a leader in the MGI community, and applies modeling and data-driven methodologies to the innovation of materials for energy storage and production. She serves as an Associate Editor for Chemistry of Materials, on the advisory board of NanoHub and FAIRmat and she is the appointed MGI ambassador for The Metal, Minerals, and Materials Society (TMS). She has received the 2018 DOE Secretary of Energy’s Achievement Award, the 2017 TMS Faculty Early Career Award, the 2020 Falling Walls Science and Innovation Management Award, the LBNL Director’s award for Exceptional Scientific Achievement (2013), she is a 2018 Kavli Fellow and, as of 2020, is a top 1% cited researcher (Web of Science). She holds several patents in the clean energy space and has co-authored more than 200 peer-reviewed publications (h-index 76).  Persson obtained her Ph.D. in Theoretical Physics at the Royal Institute of Technology in Stockholm, Sweden in 2001.

Data-Driven Design for Energy Materials
Kristin Persson, UC Berkeley