High-Throughput Materials Design: Density Functional Theory Calculations on all Reported Crystal Structures and Beyond

Anubhav Jain, Massachusetts Institute of Technology

Photo of Anubhav Jain

Recent improvements to the accuracy and computational efficiency of Density Functional Theory (DFT) calculations have now made them practical tools for materials design. Nowadays, the computing power necessary to perform DFT calculations on a large scale is available to many research laboratories, but the necessary infrastructure is lacking. My research has provided such an infrastructure, scaling DFT computations so that we routinely run thousands of DFT jobs every month and so far completing over 60,000 DFT calculations. These calculations already encompass most of the materials reported in the Inorganic Crystal Structure Database (ICSD) as well as newly predicted compounds. I am now working on a 'Materials Genome' - a publicly accessible web site containing these calculations along with analysis tools for materials design and optimization. This poster describes how such rapid computational screening has led to the discovery of several interesting new materials for use as Li ion battery cathodes. Statistics collected from screening were used to address the inverse problem of designing materials satisfying constraints on cathode voltage and stability. The large amount of data generated has allowed to extrapolate design constraints on Li batteries which could not be determined from experimental data alone.

Abstract Author(s): Anubhav Jain, Geoffroy Hautier, Charles Moore, Robert Doe, Hailong Chen, Denis Kramer, Byoungwoo Kang, Jae Chul Kim, Xiaohua Ma, Chris Fischer, Tim Mueller, Kristin Persson, Gerbrand Ceder