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Paper ID: 1502

Using eScience to calibrate our tools: parameterisation of quantum mechanical calculations with grid technologies
Kat F,Austen Toby O H,White Richard P,Bruin Martin T,Dove Emilio,Artacho Rik P,Tyer

Appeared in: Proceedings of the UK e-Science All Hands Conference 2006 website: http://www.allhands.org.uk/2006/
Page Numbers:645 - 653
Publisher: National e-Science Centre
Year: 2006
ISBN/ISSN: 0-9553988-0-0
Contributing Organisation(s):
Field of Science: e-Science

URL: http://www.allhands.org.uk/2006/proceedings/papers/637.pdf

Abstract: A report is presented on the use of eScience tools to parameterise a quantum mechanical model of an environmentally important organic molecule. eScience tools are shown to enable better model parameterisation by facilitating broad parameter sweeps that would otherwise, were more conventional methods used, be prohibitive in both time required to set up, submit and evaluate the calculations, and in the volume of data storage required. In this case, the broad parameter sweeps performed highlighted the existence of a computational artefact that was not expected affect this system to such an extent, and which is unlikely to have been observed had fewer data points been taken. The better parameterisation of the model leads to more accurate results and the better identification of the applicability of aspects of the model to the system, such that great confidence can be put in the results of the research, which is of environmental importance.

Keywords: e-Science, AHM 2006


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