The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
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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Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Self-citationKühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Laurent, A. D., & Jacquemin, D. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24438 · Cited by 1,382
Zhao, Y., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp066479k · Cited by 1,316
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Metadata
- Authors
- Dreuw, A., Weisman, J. L., & Head-Gordon, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2003-08-08
- Volume
- 119
- Issue
- 6
- Pages
- 2943-2946
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2001177502
- Cited by
- 1,569
- References
- 2
- FWCI
- 35.85
- Type
- journal article
- Language
- en
- Open access
- closed
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- Dreuw, A., Weisman, J. L., & Head-Gordon, M. (2003). Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange. The Journal of Chemical Physics. https://doi.org/10.1063/1.1590951
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