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Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory
Open accessAbstract
Long-range charge-transfer excited states are notoriously badly underestimated in time-dependent density-functional theory (TDDFT). We discuss how exact TDDFT captures charge transfer between open-shell species: in particular, the role of the step in the ground-state potential, and the severe frequency dependence of the exchange-correlation kernel. An expression for the latter is derived, that becomes exact in the limit that the charge-transfer excitations are well separated from other excitations. The exchange-correlation kernel has the task of undoing the static correlation in the ground state introduced by the step, in order to accurately recover the physical charge-transfer states.
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Citations
Cites
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Cited by
Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer
Wu, Q., & Van Voorhis, T. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct0503163 · Cited by 323
Metadata
- Authors
- Maitra, N. T.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2005-06-15
- Volume
- 122
- Issue
- 23
- Pages
- 234104-234104
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1983079974
- Cited by
- 171
- References
- 1
- FWCI
- 6.76
- Type
- journal article
- Language
- en
- Open access
- green
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- Maitra, N. T. (2005). Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory. The Journal of Chemical Physics. https://doi.org/10.1063/1.1924599
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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