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The alignment of the frontier orbital energies of an adsorbed molecule withthe substrate Fermi level at metal-organic interfaces is a fundamentalobservable of significant practical importance in nanoscience and beyond.Typical density functional theory calculations, especially those using localand semi-local functionals, often underestimate level alignment leading toinaccurate electronic structure and charge transport properties. In this work,we develop a new fully self-consistent predictive scheme to accurately computelevel alignment at certain classes of complex heterogeneous molecule-metalinterfaces based on optimally-tuned range-separated hybrid functionals.Starting from a highly accurate description of the gas-phase electronicstructure, our method by construction captures important nonlocal surfacepolarization effects via tuning of the long-range screened exchange in arange-separated hybrid in a non-empirical and system-specific manner. Weimplement this functional in a plane-wave code and apply it to severalphysisorbed and chemisorbed molecule-metal interface systems. Our results arein quantitative agreement with experiments, both the level alignment and workfunction changes. Our approach constitutes a new practical scheme for accurateand efficient calculations of the electronic structure of molecule-metalinterfaces.

Energy Level Alignment at Molecule-Metal Interfaces from an Optimally-Tuned Range-Separated Hybrid Functional