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
- letter
- 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
This publication has 23 references indexed in Scilit:
- Characterization of the Relevant Excited States in the Photodissociation of CO-Ligated Hemoglobin and MyoglobinJournal of the American Chemical Society, 2002
- Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional TheoryJournal of the American Chemical Society, 2000
- Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?Molecular Physics, 1999
- Density functional theory calculations of the visible spectrum of chlorophyll aChemical Physics Letters, 1999
- Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization thresholdThe Journal of Chemical Physics, 1998
- Exchange-correlation potential with correct asymptotic behaviorPhysical Review A, 1994
- Density-functional thermochemistry. III. The role of exact exchangeThe Journal of Chemical Physics, 1993
- Density-functional exchange-energy approximation with correct asymptotic behaviorPhysical Review A, 1988
- Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysisCanadian Journal of Physics, 1980
- Note on Exchange Phenomena in the Thomas AtomMathematical Proceedings of the Cambridge Philosophical Society, 1930