On the phase diagrams of4 he adsorbed on graphene and graphite from quantum simulation methods

Abstract

The ground-state phase diagrams of4 He adsorbed on graphene and graphite are calculated using quantum simulation methods. In this work, a systematic investigation of the approximations used in such simulations is carried out. Particular focus is placed on the helium–helium (He–He) and helium–carbon (He–C) interactions, as well as their modern approximations. On careful consideration of other approximations and convergence, the simulations are otherwise (numerically) exact. The He–He interaction as approximated by a sum of pairwise potentials is quantitatively assessed. A similar analysis is made for the He–C interaction, but more thoroughly and with a focus on surface corrugation. The importance of many-body effects is discussed. Altogether, the results provide “reference data” for the considered systems. Using comparisons with experiments and first-principle calculations, conclusions are drawn regarding the quantitative accuracy of these modern approximations to these interactions.