Molecular Dynamics Simulations with Long-Range Interactions

The Wolf summation (Wolf et al., J. Chem. Phys. 110, 8254 (1999)), an order O(N) method for the calculation of long-range interactions, has been adapted successfully to the simulation of metal oxides. We present the combination of the method with the Tangney–Scandolo model for polarizable oxygen and the Streitz–Mintmire model for variable charges at metal oxide–metal interfaces. The methods have been implemented successfully in our molecular dynamics package IMD and applied to the structure of several metal oxides. The new methods allow for the simulation of cracks in oxides and the study of the flexoelectricity effect.

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