Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds
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Title: | Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds |
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Authors: | Di Meo, Florent | Trouillas, Patrick | Adamo, Carlo | Sancho-Garcia, Juan-Carlos |
Research Group/s: | Química Cuántica |
Center, Department or Service: | Universidad de Alicante. Departamento de Química Física |
Keywords: | Double-hybrid density functionals | Low-lying excitation energies | Large organic compounds |
Knowledge Area: | Química Física |
Issue Date: | 22-Oct-2013 |
Publisher: | American Institute of Physics |
Citation: | Journal of Chemical Physics. 2013, 139: 164104. doi:10.1063/1.4825359 |
Abstract: | The present work assesses some recently developed double-hybrid density functionals (B2π-PLYP, PBE0-DH, and PBE0-2) using linear-response Tamm-Dancoff Time-Dependent Density Functional Theory. This assessment is achieved against experimentally derived low-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 close to any intended accuracy limit within the present theoretical framework. |
URI: | http://hdl.handle.net/10045/33781 |
ISSN: | 0021-9606 (Print) | 1089-7690 (Online) |
DOI: | 10.1063/1.4825359 |
Language: | eng |
Type: | info:eu-repo/semantics/article |
Rights: | Copyright © 2013 American Institute of Physics |
Peer Review: | si |
Publisher version: | http://dx.doi.org/10.1063/1.4825359 |
Appears in Collections: | INV - QC - Artículos de Revistas |
Files in This Item:
File | Description | Size | Format | |
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2013_DiMeo_etal_JCP.pdf | 1,73 MB | Adobe PDF | Open Preview | |
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