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Constrained DFT method for accurate energy level alignment of metal/molecule interfaces

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Figure

FIG. 1. (Color online) (a) Schematic energy-level diagram of
TABLE I. Ionization potential (Iparticle gap (the benzene molecule in the gas phase compared with experimental), electron affinity (A) and quasiEgap), in eV, for the three Li substrates considered and fordata and GW calculations.
FIG. 3. (Color online) Image-charge analysis. (a) Isosurface of

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