Al Globus1, Madhu Menon2, Deepak Srivastava1
CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.5, pp. 557-574, 2002, DOI:10.3970/cmes.2002.003.557
Abstract A genetic algorithm procedure has been developed for fitting parameters for many-body interatomic force field functions. Given a physics or chemistry based analytic form for the force field function, parameters are typically chosen to fit a range of structural and physical properties given either by experiments and/or by higher accuracy tight-binding or ab-initio simulations. The method involves using both near equilibrium and far from equilibrium configurations in the fitting procedure, and is unlikely to be trapped in local minima in the complex many-dimensional parameter space. As a proof of concept, we demonstrate the procedure for… More >
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