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

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, d...

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Veröffentlicht in:IEEE transactions on human-machine systems 2010-07, Vol.40 (4), p.485-490
Hauptverfasser: Xiaoyu Yang, Bruin, Richard P, Dove, Martin T, Walkingshaw, Andrew, Mortimer-Jones, Thomas V, Sinclair, Richard, Wilson, Dan J, Milman, Victor, Donovan, Tim
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Sprache:eng
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Zusammenfassung: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.
ISSN:1094-6977
2168-2291
1558-2442
2168-2305
DOI:10.1109/TSMCC.2010.2040826