Algorithm for Realistic Modeling of Graphitic Systems

Authors A.V. Khomenko1 , N.V. Prodanov1,2
Affiliations 1 Sumy State University, 2, Rimsky-Korsakov str., 40007 Sumy, Ukraine
2 Peter Grunberg Institut, FZ-Juelich, D-52425 Juelich, Germany
Е-mail [email protected], [email protected]
Issue Volume 3, Year 2011, Number 2
Dates Received 20 October 2010, in final form 17 February 2011, published online 02 April 2011
Citation A.V. Khomenko, N.V. Prodanov, J.Nano- Electron. Phys. 3 No2, (2011) (English version in progress)
DOI
PACS Number(s) 02.70.Ns, 89.20.Ff
Keywords Molecular dynamics, Graphite, Covalent bonds, Dispersion interaction, Parallel computing (2) .
Annotation
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.

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