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Electron-electron interactions induce, schematically, different kind of correlations: non-dynamical correlations mostly affect stretched molecules and strongly correlated systems; dynamical correlations dominate in weakly correlated systems.

Here, within an affordable computational effort, we estimate the effects of same-spin dynamical correlations on the electron localization by means of a simple modification of the ELF.

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Abstract: The Electron Localization Function (ELF) - as proposed originally by Becke and Edgecombe - has been widely adopted as a descriptor of atomic shells and covalent bonds.

The ELF takes into account the antisymmetry of Fermions but it neglects the multi-reference character of a truly interacting many-electron state.

However, despite the intense sensitization activity, the resulting solar cells provided extremely low conversion efficiency. For PBEh, we tested di erent values for the Hartree-Fock exact exchange (Exx).

Our results elucidate the microscopic mechanisms that regulate the light harvesting and the photocharge injection/ricombination at the interface, and provide an explanation of the dramatically low efficiency reported by the experiments. Our results show that as the Exx increases, the Highest Occupied Molecular Orbital(HOMO)- Lowest Unoccupied Molecular Orbital( LUMO) energy di erence also increase.

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