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Adsorbed atoms and molecules play an important role in controlling and tuningthe functional properties of two-dimensional (2D) materials. Understanding andpredicting this process from theory is challenging because of the need tocapture the complex interplay between the local chemistry and the long-rangescreening response. To address this problem, we present a first-principlesmultiscale approach that combines linear-scaling density-functional theory,continuum screening theory and large-scale tight-binding simulations into aseamless parameter-free theory of adsorbates on 2D materials. We apply thismethod to investigate the electronic structure of doped graphene with a singlecalcium (Ca) adatom and find that the Ca atom acts as a Coulomb impurity whichmodifies the graphene local density of states (LDOS) within a distance ofseveral nanometres in its vicinity. We also observe an important dopingdependence of the graphene LDOS near the Ca atom, which gives insights intoelectronic screening in graphene. Our multiscale framework opens up thepossibility of investigating complex mesoscale adsorbate configurations on 2Dmaterials relevant to real devices.

First-principles multiscale modelling of charged adsorbates on doped graphene