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Algorithm for Realistic Modeling of Graphitic Systems

Author(s): A.V. Khomenko | N.V. Prodanov

Journal: Journal of Nano- and Electronic Physics
ISSN 2077-6772

Volume: 3;
Issue: 2;
Date: 2011;
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Keywords: Molecular Dynamics | Graphite | Covalent Bonds | Dispersion Interaction | Parallel Computing

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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