title: 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.
authors.affiliation: Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom.
authors.forename: E
authors.initials: E
authors.lastname: Mostaani
authors.affiliation: Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom.
authors.forename: N D
authors.initials: ND
authors.lastname: Drummond
authors.affiliation: Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom and National Graphene Institute, University of Manchester, Booth Street East, Manchester M13 9PL, United Kingdom.
authors.forename: V I
authors.initials: VI
authors.lastname: Fal'ko
mesh_terms: D004058:Diffusion; D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D009010:Monte Carlo Method; D060739:Phonons; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D006108:Graphite