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Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory
Open accessAbstract
Charge-transfer (CT) electronic excitation energies are known to be very poorly predicted by time-dependent density functional theory (TDDFT) using local exchange-correlation functionals. Insight into this observation is provided by a simple analysis of intermolecular CT excitations at infinite separation. It is argued that the first TDDFT CT excitation energy approximately underestimates the experimental excitation by the average of the integer discontinuities of the donor and acceptor molecules; errors are of the order of several electron volts.
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Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
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Metadata
- Authors
- Tozer, D. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2003-12-22
- Volume
- 119
- Issue
- 24
- Pages
- 12697-12699
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2074978114
- Cited by
- 595
- References
- 1
- FWCI
- 11.60
- Type
- journal article
- Language
- en
- Open access
- bronze
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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