Journal
NANOTECHNOLOGY
Volume 26, Issue 43, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0957-4484/26/43/434004
Keywords
multi-scale modeling; high-throughput discovery; parallel computing
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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.
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