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.

An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential / Favata, Antonino; Micheletti, Andrea; Ryu, Seunghwa; Pugno, Nicola M.. - In: COMPUTER PHYSICS COMMUNICATIONS. - ISSN 1879-2944. - STAMPA. - 207:(2016), pp. 426-431. [10.1016/j.cpc.2016.06.005]

An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential

FAVATA, ANTONINO;
2016

Abstract

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.
2016
REBO potentials, 2nd generation Brenner potential, LAMMPS, Benchmark, Carbon nanotubes
01 Pubblicazione su rivista::01a Articolo in rivista
An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential / Favata, Antonino; Micheletti, Andrea; Ryu, Seunghwa; Pugno, Nicola M.. - In: COMPUTER PHYSICS COMMUNICATIONS. - ISSN 1879-2944. - STAMPA. - 207:(2016), pp. 426-431. [10.1016/j.cpc.2016.06.005]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/878483
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