Authors: Alla Albu, Vladimir Zubov
Abstract
In computer modeling of crystal structures the gradient optimization methods are often used. This raises
the need to calculate the exact gradients of the Bulk modulus and the Shear modulus of materials. With help
of the Fast Automatic Differentiation the formulas that allow the calculation of the exact above-mentioned
gradients were derived in the case where the total interatomic energy of the system is determined by
Tersoff's Potential.
1Alla Albu, Vladimir Zubov, 2 Vladimir Zubov
1 Dorodnicyn Computing Centre, Federal Research Center
“Computer Science and Control” of Russian Academy
of Sciences
40, Vavilova Str., 119333, Moscow, Russia
E-mail:
2 Moscow Institute of Physics and Technology
(State University)
9 Institutskiy per., Dolgoprudny, Moscow Region
141701, Russian Federation
E-mail:
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