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The Materials Project – A Google of Materials

Hot Topics: Shape and Structure of Materials October 01, 2018 - October 05, 2018

October 04, 2018 (02:00 PM PDT - 03:00 PM PDT)
Speaker(s): Kristin Persson (University of California, Berkeley)
Location: MSRI: Simons Auditorium
Tags/Keywords
  • electronic structure

  • first-principles

  • design

  • data

Primary Mathematics Subject Classification No Primary AMS MSC
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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. 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 80,000 materials and millions of associated properties. The software infrastructure performs 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.

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