Led by Dr. Anubhav Jain and located in Berkeley, California (just outside of San Francisco), the Hacking Materials group at LBNL leverages advances in theoretical materials science, supercomputing, and informatics to understand and design new materials for renewable energy applications. We work closely with experimental groups to bring materials from the computer to the laboratory and have a track record of success in the design of Li ion battery electrode materials and bulk thermoelectrics.
We specialize in using computational techniques (particularly density functional theory) towards the discovery and design of new materials for renewable energy applications. We have previously applied computation and theory to develop experimentally-validated battery materials, carbon capture materials, and thermoelectric materials.
We use large supercomputing resources to generate very large theoretical data sets on materials using "high-thoughput" computing. These data sets, which are difficult or impossible to obtain by traditional means, help us understand trade-offs and construct design rules for developing new chemical compounds through the application of data mining and statistical learning techniques.
We build state-of-the-art software tools to transform the way that research is done and share these tools openly with the research community. Major projects include our collaborative efforts in building the Materials Project database and our lead effort on the FireWorks software for scientific workflows and the atomate software for materials science calculation recipes.
Materials Data Mining
Solar Data Mining
Molecular Thermal Storage
Postdoctoral Affiliate Researcher
Data-mined atomistic potentials
Graduate Student Researcher
High-throughput calculation & data mining
Solar data mining
Crystalline materials data mining
Electron Transport Models
→Data Engineer, Citrine Informatics
→(PhD candidate, Duke University)
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