Buletinul Academiei de Ştiinţe a Republicii Moldova. Matematica
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Buletinul Academiei de Ştiinţe a Republicii Moldova. Matematica, 2017, Number 1, Pages 95–106 (Mi basm443)  
Application of the fast automatic differentiation for calculation of gradients of material's Bulk modulus and Shear modulus

Alla Albua, Vladimir Zubovab

a Dorodnicyn Computing Centre, Federal Research Center "Computer Science and Control" of Russian Academy of Sciences, 40, Vavilova Str., 119333, Moscow, Russia
b Moscow Institute of Physics and Technology (State University), 9 Institutskiy per., Dolgoprudny, Moscow Region 141701, Russia
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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.
Keywords and phrases: Tersoff potential, gradient, fast automatic differentiation.
Funding agency Grant number
Russian Foundation for Basic Research 17-07-00493 a
This work was supported by the Russian Foundation for Basic Research (project no. 17-07-00493 a).
Received: 27.01.2017
Bibliographic databases:
Document Type: Article
MSC: 49J20, 93C20
Language: English
Citation: Alla Albu, Vladimir Zubov, “Application of the fast automatic differentiation for calculation of gradients of material's Bulk modulus and Shear modulus”, Bul. Acad. Ştiinţe Repub. Mold. Mat., 2017, no. 1, 95–106
Citation in format AMSBIB
\Bibitem{AlbZub17}
\by Alla~Albu, Vladimir~Zubov
\paper Application of the fast automatic differentiation for calculation of gradients of material's Bulk modulus and Shear modulus
\jour Bul. Acad. \c Stiin\c te Repub. Mold. Mat.
\yr 2017
\issue 1
\pages 95--106
\mathnet{http://mi.mathnet.ru/basm443}
\mathscinet{http://mathscinet.ams.org/mathscinet-getitem?mr=3683514}
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