MATHEMATICAL MODELING

Application of the fast automatic differentiation to the computation of the gradient of the Tersoff potential

A. F. Albu

Dorodnitsyn Computing Centre of the Russian Academy of Sciences, Moscow

Abstract: To tackle problems of computer modelling of crystal structures of materials gradient optimization methods are often used. This raises the need to determine the exact value of the gradient of the Tersoff potential using specific parameters of this potential for the modeled substance. Based on the technique of the Fast Automatic Differentiation the formulas that allow the calculation of the exact value of the above-mentioned gradient were derived.

Keywords: Tersoff potential, gradient, Fast Automatic Differentiation.