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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
License
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)

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