Analytic Potentials and Materials Simulation

Analytic interatomic potentials can be used for a variety of purposes in studying materials. For example, minimum energy structures for surface reconstructions, grain boundaries, and related defects can be estimated. From calculations of this type, one can often suggest a probable structure among several 

To effectively carry out studies of these types by means of an analytic potential energy function, the function must be constructed and parameterized so that it possesses certain crucial characteristics. These include the following  

Flexibility The function should be flexible enough to accommodate inclusion of a relatively wide range of structures in a fitting database. 

Accuracy The potential function must be able to accurately reproduce quantities such as energies, bond lengths, elastic constants, and related properties that enter a fitting database. 

Transferability The function should be able to reproduce related properties that are not included in the fitting database. 

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