Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33148482" target="_blank" >RIV/61989592:15310/13:33148482 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4825359" target="_blank" >http://dx.doi.org/10.1063/1.4825359</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4825359" target="_blank" >10.1063/1.4825359</a>

Result language
angličtina
Original language name
Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds
Original language description
The present work assesses some recently developed double-hybrid density functionals (B2 pi-PLYP, PBE0-DH, and PBE0-2) using linear-response Tamm-Dancoff Time-Dependent Density Functional Theory. This assessment is achieved against experimentally derivedlow-lying excitation energies of large organic dyes of recent interest, including some excitations dominated by charge-transfer transitions. Comparisons are made with some of the best-performing methods established from the literature, such as PBE0 or B3LYP hybrid or the recently proposed B2-PLYP and B2GP-PLYP double-hybrid models, to ascertain their quality and robustness on equal footing. The accuracy of parameter-free or empirical forms of double-hybrid functionals is also briefly discussed. Generally speaking, it turns out that double-hybrid expressions always provide more accurate estimates than corresponding hybrid methods. Double-hybrid functionals actually reach averaged accuracies of 0.2 eV, that can be admittedly considered cl
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F03.0058" target="_blank" >ED2.1.00/03.0058: Regional Centre of Advanced Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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