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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Practical Tools for Integration and Analysis in Materials Engineering
Presentation Title A framework for closed-loop materials design using density functional theory
Author(s) Vinay Hegde, Kevin Williams, Travis Ludlum, Maxwell Hutchinson, Eric Lundberg, Bryce Meredig
On-Site Speaker (Planned) Vinay Hegde
Abstract Scope Over the past few decades, density functional theory (DFT) has become the de-facto computational workhorse for atomistic modeling of materials. However, owing to the inherent complexities associated with parameter choices, post-processing steps, and workflows, mastering the correct practical use of DFT takes significant time and effort. While several high-throughput databases of DFT-calculated materials properties exist, they do not address the need for performing DFT calculations of a new material/property on demand, especially by non-experts. Here, we discuss a comprehensive end-to-end framework for standardizing, running, managing, and storing DFT calculations, composed of modular and extensible open-source software, with interfaces that enable ease-of-execution for DFT novices while retaining flexibility for expert users. We present an active learning-driven search for novel water-splitting perovskites as a demonstration of how the framework can be readily integrated into fully-automated, closed-loop materials design efforts.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Machine Learning, Modeling and Simulation


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