A Service-Oriented Framework for Running Quantum Mechanical Simulations of Material Properties in a Grid Environment

Yang, Xiaoyu and Bruin, Richard P. and Dove, Martin T. and Walkingshaw, Andrew and Mortimer-Jones, Thomas V. and Sinclair, Richard and Wilson, Dan J. and Milman, Victor and Donovan, Tim (2010) A Service-Oriented Framework for Running Quantum Mechanical Simulations of Material Properties in a Grid Environment. IEEE Transactions on Systems, Man, and Cybernetics, Part C (Applications and Reviews), 40 (4). pp. 485-490. ISSN ISSN: 1094-6977 DOI https://doi.org/10.1109/TSMCC.2010.2040826

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Abstract

In this paper, a service-oriented framework for running quantum mechanical simulation of material properties over Grids is proposed, and a prototype framework has been developed. The framework consists of portal and workflow systems, a set of class libraries and application programming interfaces, defined service specifications, schemas, and configuration files. The framework can be instantiated to submit specific quantum mechanical simulation (e.g., CASTEP) jobs to a Grid from a Web browser with the required tasks managed and coordinated by the workflow without human interaction. The paper details analysis, design, and implementation of a prototype framework. In the test case, the prototype framework is instantiated to submit a CASTEP simulation job to available Grid resources in order to calculate the equation of state of a material.

Item Type:	Article
Uncontrolled Keywords:	2010AREP; IA61;
Subjects:	03 - Mineral Sciences
Divisions:	03 - Mineral Sciences
Journal or Publication Title:	IEEE Transactions on Systems, Man, and Cybernetics, Part C (Applications and Reviews)
Volume:	40
Page Range:	pp. 485-490
Identification Number:	https://doi.org/10.1109/TSMCC.2010.2040826
Depositing User:	Sarah Humbert
Date Deposited:	28 Jan 2011 17:06
Last Modified:	23 Jul 2013 10:00
URI:	http://eprints.esc.cam.ac.uk/id/eprint/1988

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