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 | khom@mss.sumdu.edu.ua, prodk@rambler.ru |
| 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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List of References |
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