A Computational Approach to Materials Design

This talk describes a computational approach to materials design in which density functional theory (DFT) calculations are performed over very large computing resources. We present some major software development efforts that generated over 10 million CPU-hours worth of materials information in the span of a few months using NERSC clusters. For the effort, we designed a custom workflow software using Python and MongoDB. This represents one of the largest materials data sets ever computed, and the results are compiled on a public web site (The Materials Project) with over 3,000 registered users that are designing new materials with computed information.

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Submitted by Tim McNamara on