MM3 and a DFT-calibrated shell model reproduce density-functional results for graphene up to about 10% strain, while REBO+LJ and Tersoff only match at small deformations.
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Comparing quantum, molecular and continuum models for graphene at large deformations
MM3 and a DFT-calibrated shell model reproduce density-functional results for graphene up to about 10% strain, while REBO+LJ and Tersoff only match at small deformations.