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  • Title: Charge transfer, double and bond-breaking excitations with time-dependent density matrix functional theory.
    Author: Giesbertz KJ, Baerends EJ, Gritsenko OV.
    Journal: Phys Rev Lett; 2008 Jul 18; 101(3):033004. PubMed ID: 18764252.
    Abstract:
    Time-dependent density functional theory (TDDFT) in its current adiabatic implementations exhibits three remarkable failures: (a) completely wrong behavior of the excited state surface along a bond-breaking coordinate; (b) lack of doubly excited configurations; (c) much too low charge transfer excitation energies. These TDDFT failure cases are all strikingly exhibited by prototype two-electron systems such as dissociating H2 and HeH+. We find for these systems with time-dependent density matrix functional theory that: (a) Within previously formulated simple adiabatic approximations, the bonding-to-antibonding excited state surface as well as charge transfer excitations are described without problems, but not the double excitations; (b) An adiabatic approximation is formulated in which also the double excitations are fully accounted for.
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