Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 207, Issue -, Pages 426-431Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2016.06.005
Keywords
REBO potentials; 2nd generation Brenner potential; LAMMPS; Benchmark; Carbon nanotubes
Funding
- European Research Council (ERC) [279985, 693670]
- European Commission [696656]
- Technology Development Program to solve Climate Changes of the National Research Foundation (NRF) - Ministry of Science, ICT AMP
- Future Planning [2015M1A2A2056561]
- National Research Foundation of Korea [2015M1A2A2056561] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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An analytical benchmark and a simple consistent Mathematica program are proposed for graphene and carbon nanotubes, that may serve to test any molecular dynamics code implemented with REBO potentials. By exploiting the benchmark, we checked results produced by LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) when adopting the second generation Brenner potential, we made evident that this code in its current implementation produces results which are offset from those of the benchmark by a significant amount, and provide evidence of the reason.
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