A genetic algorithm (GA) procedure has been developed to fit parameters for multi-species reactive interatomic force field functions. Given an analytic form (of which several are available), fitting parameters to multi-species reactive force fields is extremely tedious and error prone because the parameter space is large and includes complex correlations. As a result, parameters are available for only a few reactive systems (Si, C, and a few others). By automating parameter fitting, we seek to significantly expand the reactive systems that may be investigated using molecular dynamics.
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