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Advancing a distributed multi-scale computing framework for large-scale high-throughput discovery in materials science
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DOI：10.1088/0957-4484/26/43/434004.png)
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Abstract
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We describe the development of a large-scale high-throughput application for discovery in materials science. Our point of departure is a computational framework for distributed multi-scale computation. We augment the original framework with a specialized module whose role is to route evaluation requests needed by the high-throughput application to a collection of available computational resources. We evaluate the feasibility and performance of the resulting high-throughput computational framework by carrying out a high-throughput study of battery solvents. Our results indicate that distributed multi-scale computing, by virtue of its adaptive nature, is particularly well-suited for building high-throughput applications.
Keywords:
multi-scale modeling
high-throughput discovery
parallel computing
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