Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene

Abstract

We report diffusion quantum Monte Carlo calculations of the interlayer binding energy of bilayer graphene. We find the binding energies of the AA- and AB-stacked structures at the equilibrium separation to be 11.5(9) and 17.7(9) meV/atom, respectively. The out-of-plane zone-center optical phonon frequency predicted by our binding-energy curve is consistent with available experimental results. As well as assisting the modeling of interactions between graphene layers, our results will facilitate the development of van der Waals exchange-correlation functionals for density functional theory calculations.

5 pages and 3 figures, submitted to Phys. Rev. Lett.; supplemental material is available on arXiv via the ancillary files attached to this submission

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• Continuum variational and diffusion quantum Monte Carlo calculations
• Jastrow correlation factor for atoms, molecules, and solids
• Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
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