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Tuned Range-Separated Hybrids in Density Functional Theory
Abstract
We review density functional theory (DFT) within the Kohn-Sham (KS) and the generalized KS (GKS) frameworks from a theoretical perspective for both time-independent and time-dependent problems. We focus on the use of range-separated hybrids within a GKS approach as a practical remedy for dealing with the deleterious long-range self-repulsion plaguing many approximate implementations of DFT. This technique enables DFT to be widely relevant in new realms such as charge transfer, radical cation dimers, and Rydberg excitations. Emphasis is put on a new concept of system-specific range-parameter tuning, which introduces predictive power in applications considered until recently too difficult for DFT.
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Cites
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Cited by
Laurent, A. D., & Jacquemin, D. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24438 · Cited by 1,382
Brunk, E., & Rothlisberger, U. (2015) · Chemical Reviews · doi:10.1021/cr500628b · Cited by 494
Dye chemistry with time-dependent density functional theory
Laurent, A. D., Adamo, C., & Jacquemin, D. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c3cp55336a · Cited by 398
Goerigk, L., & Grimme, S. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3418614 · Cited by 373
The theory of thermally activated delayed fluorescence for organic light emitting diodes
Penfold, T. J., Dias, F. B., & Monkman, A. P. (2018) · Chemical Communications · doi:10.1039/c7cc09612g · Cited by 341
Metadata
- Authors
- Baer, R., Livshits, E., & Salzner, U.
- Venue
- Annual Review of Physical Chemistry
- Publisher
- Annual Reviews
- Published
- 2010-03-01
- Volume
- 61
- Issue
- 1
- Pages
- 85-109
- ISSN
- 0066-426X (ISSN-L)
- 1545-1593
- OpenAlex
- W2098658310
- Cited by
- 777
- References
- 7
- FWCI
- 2.85
- Type
- journal article
- Language
- en
- Open access
- closed
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