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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3Topics & keywords
Topics
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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