Evolving Molecular Force Field Parameters for Si and Ge
نویسندگان
چکیده
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 multispecies 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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