Analytical Expression for Hessian
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چکیده
n6=m ψ ζ , = U Bin − U , (1) where the super-scripts Bin and EAM (for Embedded-Atom Method) represent the binary and the multibody contributions respectively and the functions ψ and φ are functions of r ≡ |rn−rm| only. We only present the expressions for Hessian for the mutibody part below. The expressions for the binary part can also be obtained from the expressions below for the special case ζ = 1. Plugging the expression from equation 1, we obtain ∂U EAM ∂xα = ∂ ∂xα ∑
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تاریخ انتشار 2011