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

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9 Author(s)
Xiaoyu Yang ; Dept. of Earth Sci., Univ. of Cambridge, Cambridge, UK ; Bruin, R.P. ; Dove, M.T. ; Walkingshaw, A.
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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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Systems, Man, and Cybernetics, Part C: Applications and Reviews, IEEE Transactions on  (Volume:40 ,  Issue: 4 )