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Hybridized molecule/metal interfaces are ubiquitous in molecular and organicdevices. The energy level alignment (ELA) of frontier molecular levels relativeto the metal Fermi level (EF) is critical to the conductance and functionalityof these devices. However, a clear understanding of the ELA that includesmany-electron self-energy effects is lacking. Here, we investigate themany-electron effects on the ELA using state-of-the-art, benchmark GWcalculations on prototypical chemisorbed molecules on Au(111), in elevendifferent geometries. The GW ELA is in good agreement with photoemission formonolayers of benzene-diamine on Au(111). We find that in addition to staticimage charge screening, the frontier levels in most of these geometries arerenormalized by additional screening from substrate-mediated intermolecularCoulomb interactions. For weakly chemisorbed systems, such as amines andpyridines on Au, this additional level renormalization (~1.5 eV) comes solelyfrom static screened exchange energy, allowing us to suggest computationallymore tractable schemes to predict the ELA at such interfaces. However, for morestrongly chemisorbed thiolate layers, dynamical effects are present. Our abinitio results constitute an important step towards the understanding andmanipulation of functional molecular/organic systems for both fundamentalstudies and applications.

Energy Level Alignment at Hybridized Organic-metal Interfaces: the Role of Many-electron Effects