%0 Journal Article %1 Yang2010a %A Yang, Xiaoyu %A Bruin, Richard %A Dove, Martin %A Walkingshaw, Andrew %A Mortimer Jones, Thomas %A Sinclair, Richard %A Wilson, Dan %A Milman, Victor %A Donovan, Tim %C Piscataway, NJ, USA %D 2010 %I IEEE Press %J Trans. Sys. Man Cyber Part C %K grid_computing %P 485-490 %T A service-oriented framework for running quantum mechanical simulations of material properties in a grid environment %V 40 %X 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.

@article{Yang2010a, 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.}, added-at = {2011-12-21T01:05:11.000+0100}, address = {Piscataway, NJ, USA}, author = {Yang, Xiaoyu and Bruin, Richard and Dove, Martin and Walkingshaw, Andrew and Mortimer Jones, Thomas and Sinclair, Richard and Wilson, Dan and Milman, Victor and Donovan, Tim}, biburl = {https://www.bibsonomy.org/bibtex/2254d46ca312ca35c5aba823150c0d76b/fairybasslet}, interhash = {cc00117276d451ab2c7df668b044d64f}, intrahash = {254d46ca312ca35c5aba823150c0d76b}, journal = {Trans. Sys. Man Cyber Part C}, keywords = {grid_computing}, pages = {485-490}, publisher = {IEEE Press}, timestamp = {2019-03-11T21:06:37.000+0100}, title = {A service-oriented framework for running quantum mechanical simulations of material properties in a grid environment}, volume = 40, year = 2010 }