Algorithm for Realistic Modeling of Graphitic Systems

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Title	Algorithm for Realistic Modeling of Graphitic Systems
Authors	Khomenko, Oleksii Vitaliiovych Prodanov, N.V.
ORCID	http://orcid.org/0000-0001-8755-9592
Keywords	Molecular dynamics Graphite Covalent bonds Dispersion interaction Parallel computing
Type	Article
Date of Issue	2011
URI	http://essuir.sumdu.edu.ua/handle/123456789/30248
Publisher	Сумський державний універстет
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Citation	A.V. Khomenko, N.V. Prodanov, J.Nano- Electron. Phys. 3 No2, (2011)
Abstract	An algorithm for molecular dynamics simulations of graphitic systems using realistic semiempirical interaction potentials of carbon atoms taking into account both short-range and long-range contributions is proposed. Results of the use of the algorithm for a graphite sample are presented. The scalability of the algorithm depending on the system size and the number of processor cores involved in the calculations is analyzed. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/30248
Appears in Collections:	Журнал нано- та електронної фізики (Journal of nano- and electronic physics)