articleThe Journal of Chemical PhysicsJul 24, 2003Closed access

Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

Lawrence Berkeley National Laboratory · University of California, Berkeley

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Abstract

The electrostatic attraction between the separated charges in long-range excited charge-transfer states originates from the non-local Hartree-Fock exchange potential and is, thus, a non-local property. Present-day time-dependent density functional theory employing local exchange-correlation functionals does not capture this effect and therefore fails to describe charge-transfer excited states correctly. A hybrid method that is qualitatively correct is described.

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Topics & keywords

Keywords
  • Excited state
  • Charge (physics)
  • Range (aeronautics)
  • Density functional theory
  • Transfer (computing)
  • Charge exchange
  • Time-dependent density functional theory
  • Hybrid functional
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