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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0058" target="_blank" >ED2.1.00/03.0058: Regionální centrum pokročilých technologií a materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

139

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

"164104-1"-"164104-6"

Kód UT WoS článku

000326637500007

EID výsledku v databázi Scopus

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