Abstract
A Monte Carlo based method due to Mishin [1] for obtaining activation energies for ionic transport processes has been implemented for empirical-potential models and used in conjunction with Condor and Globus tools. Results are shown for Na + migrating in quartz, and O2 − − vacancy hopping in CaTiO3. We also describe the extensions at the Condor/Globus interface we found necessary to implement in order to facilitate transparent file transfer with Condor-G job submission.
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Calleja, M., Dove, M.T. (2004). Calculating Activation Energies in Diffusion Processes Using a Monte Carlo Approach in a Grid Environment. In: Bubak, M., van Albada, G.D., Sloot, P.M.A., Dongarra, J. (eds) Computational Science - ICCS 2004. ICCS 2004. Lecture Notes in Computer Science, vol 3039. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-25944-2_63
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DOI: https://doi.org/10.1007/978-3-540-25944-2_63
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