title: Advancing a distributed multi-scale computing framework for large-scale high-throughput discovery in materials science.
abstract: 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.
authors.affiliation: Simulation Sciences Branch, RDRL-CIH-C, US Army Research Laboratory, Aberdeen Proving Ground, MD, 21005-5066, USA.
authors.forename: J
authors.initials: J
authors.lastname: Knap
authors.forename: C E
authors.initials: CE
authors.lastname: Spear
authors.forename: O
authors.initials: O
authors.lastname: Borodin
authors.forename: K W
authors.initials: KW
authors.lastname: Leiter