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 |
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Format: | Artikel |
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. |
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ISSN: | 1094-6977 2168-2291 1558-2442 2168-2305 |
DOI: | 10.1109/TSMCC.2010.2040826 |