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

摘要

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 CaTiO_3. We also describe the extensions at the Con-dor/Globus interface we found necessary to implement in order to facilitate transparent file transfer with Condor-G job submission.