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Cited by 155 publications
(148 citation statements)
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References 30 publications
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“…This basis set has been tested extensively and has been shown to yield reliable results for geometries and excited states of neutral polyenes as well as other conjugated oligomers. 43,[51][52][53][54] As cations and excited states of cations have compact electron densities, 15 this basis set is sufficient for all properties of interest in the present investigation.…”
Section: Methodsmentioning
confidence: 99%
“…This basis set has been tested extensively and has been shown to yield reliable results for geometries and excited states of neutral polyenes as well as other conjugated oligomers. 43,[51][52][53][54] As cations and excited states of cations have compact electron densities, 15 this basis set is sufficient for all properties of interest in the present investigation.…”
Section: Methodsmentioning
confidence: 99%
“…Next we list the G 0 W 0 results for the corresponding starting point, and finally the results from the internally consistent PBEh (columns on the right). We include also specific literature results obtained with the oft-employed hybrid functional B3LYP [78]. The experimental values are listed in the central column.…”
Section: B Ip Of the Transacetylene Oligomer Seriesmentioning
confidence: 99%
“…Although the time-dependent GKS equations have yet to be formally derived, hybrid functionals are already widely used for calculating optical properties. For gas-phase molecules, hybrid functionals can improve optical excitation energies, although standard hybrids still do not provide for accurate single-particle excitation energies [13][14][15]18]. TDDFT using the Heyd-Scuseria-Ernzerhof (HSE) short-range hybrid func-tional [32], where non-local exchange is introduced only in the short-range, can improve the absorption spectra of semiconductors and insulators [33], although some discrepancies remain.…”
mentioning
confidence: 99%