Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
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- 8 August 2003
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 119 (6) , 2943-2946
- https://doi.org/10.1063/1.1590951
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.Keywords
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