Inter-Layer Potential for Graphene/h-BN Heterostructures Supplementary Information

As described in the main text the force-field parameterization has been performed using the tier-2 basis set, 1 as implemented in the FHI-AIMS suite of programs, 2 with tight convergence settings. This basis set is known to introduce minor basis set superposition errors (BSSE) in dimer calculations. 3, 4 In order to estimate the BSSE in the present case, we have performed counterpoise (CP) 5, 6 BSSE correction calculations on the borzaine/benzene dimer. Fig. S1 presents binding energy curves of the dimer calculated using the screened-exchange HSE density functional approximation 7-10 with (red) and without (black) CP BSSE correction, the TS-vdW 11