Calculating Activation Energies in Diffusion Processes Using a Monte Carlo Approach in a Grid Environment [chapter]

Mark Calleja, Martin T. Dove
2004 Lecture Notes in Computer Science  
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 O 2− 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.
doi:10.1007/978-3-540-25944-2_63 fatcat:dxorbmjcsbgrtc54modvhb6ak4