Anubhav Jain is a Research Scientist/Chemist focusing on new materials discovery using high-throughput computations. He received his B.E. in Applied & Engineering Physics from Cornell University and his Ph.D. from the Massachusetts Institute of Technology under the supervision of Gerbrand Ceder. He is a recipient of the DOE Computational Science Graduate Fellowship, the Luis W. Alvarez Postdoctoral Fellowship, and the DOE Early Career Award.
At LBL, Anubhav's major projects are (i) thermoelectrics discovery, (ii) materials informatics and data mining structure-property relationships, and (iii) the Materials Project database. All of these projects involve theoretical simulations of materials using the density functional theory (DFT) methodology and the development of open-source codebases for automating and analyzing calculations. Anubhav also has experience in using computations for the design of next-generation Li-ion battery materials.
Anubhav is the primary author of the FireWorks code for automating calculations at supercomputing centers, the MatMethods code for materials science simulations, and the MatMiner code for materials data mining, all of which available as open source to the research community.
Application of the Materials Project database and data mining towards the design of thermoelectric and functional materials
MRS Fall, Dec 2015, Boston, MA
DFT and Materials Informatics: Finding the 'needle in the haystack'
CAMD Summer School, August 2012, Lyngby, Denmark
Is it possible to design safe, high-voltage cathodes? An investigation with high-throughput computing
Electrochemical Society Spring Meeting, May 2012, Seattle, WA
High-Throughput Materials Design: DFT Calculations on All Reported Crystal Structures and Beyond
Centre Européen de Calcul Atomique et Moléculaire (CECAM), May 2011, Lausanne, Switzerland
This publications database is an ongoing project, and not all Division publications are represented here yet.