Advancing a distributed multi-scale computing framework for large-scale high-throughput discovery in materials science

Autor:	Jaroslaw Knap, Oleg Borodin, Kenneth W. Leiter, Carrie Spear
Rok vydání:	2015
Předmět:	Materials science Scale (ratio) Mechanics of Materials Mechanical Engineering Computation Distributed computing General Materials Science Bioengineering Point of departure General Chemistry Electrical and Electronic Engineering Throughput (business)
Zdroj:	Nanotechnology. 26:434004
ISSN:	1361-6528 0957-4484
DOI:	10.1088/0957-4484/26/43/434004
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::299f2e12c2a3e5adf1e0172b0774b4c2 https://doi.org/10.1088/0957-4484/26/43/434004 Zobrazit plný text záznamu