It has now been demonstrated that density functional theory (DFT) calculations can be used to design new materials in several technological areas from first principles. This first part of this talk will cover our efforts in applying DFT calculations towards the design of new materials for next-generation energy storage (Li ion and multivalent ion batteries) and energy generation (thermoelectric materials).

The second part of this talk will focus on the Materials Project (MP), a multi-institution effort to compute the fundamental properties of all known inorganic materials and beyond. Currently, the MP web site has registered over 10,000 users (including ~15% from industry) and includes data on over 60,000 compounds. This dataset also includes almost 40,000 band structures and over 1000 full elastic tensors (to our knowledge, the largest such data set). I will discuss the fundamental software infrastructure that makes this effort possible as well as real use cases by the community. Finally, I will discuss upcoming developments such as user data contribution and the possibility to suggest new compounds for computation.

Finally, I will discuss opportunities for materials by design and data mining using such large electronic structure databases.

Speaker Bio:
    Anubhav Jain is a Research Scientist/Chemist at Lawrence Berkeley National Laboratory. His research is in fundamental materials discovery and design using high-throughput density functional theory calculations, applied to applications such as energy storage, thermoelectric energy generation, and gas capture. Some of the projects he works on are the Materials Project and the Joint Center for Energy Storage Research (JCESR).