Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

Abstract A quantum chemistry study of the first singlet (S 1) and triplet (T 1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equat...

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Autores principales:	Qi Gao, Gavin O. Jones, Mario Motta, Michihiko Sugawara, Hiroshi C. Watanabe, Takao Kobayashi, Eriko Watanabe, Yu-ya Ohnishi, Hajime Nakamura, Naoki Yamamoto
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/0ad9f008c14b404a9b3f32e830dc4b86
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spelling	oai:doaj.org-article:0ad9f008c14b404a9b3f32e830dc4b862021-12-02T14:58:31ZApplications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters10.1038/s41524-021-00540-62057-3960https://doaj.org/article/0ad9f008c14b404a9b3f32e830dc4b862021-05-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00540-6https://doaj.org/toc/2057-3960Abstract A quantum chemistry study of the first singlet (S 1) and triplet (T 1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S 1 and T 1 (ΔE S T ) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 4 mHa with respect to exact values. Consequently, excellent agreement could be found between values of ΔE S T predicted by quantum simulations and those found in experiments.Qi GaoGavin O. JonesMario MottaMichihiko SugawaraHiroshi C. WatanabeTakao KobayashiEriko WatanabeYu-ya OhnishiHajime NakamuraNaoki YamamotoNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Qi Gao Gavin O. Jones Mario Motta Michihiko Sugawara Hiroshi C. Watanabe Takao Kobayashi Eriko Watanabe Yu-ya Ohnishi Hajime Nakamura Naoki Yamamoto Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters
description	Abstract A quantum chemistry study of the first singlet (S 1) and triplet (T 1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S 1 and T 1 (ΔE S T ) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 4 mHa with respect to exact values. Consequently, excellent agreement could be found between values of ΔE S T predicted by quantum simulations and those found in experiments.
format	article
author	Qi Gao Gavin O. Jones Mario Motta Michihiko Sugawara Hiroshi C. Watanabe Takao Kobayashi Eriko Watanabe Yu-ya Ohnishi Hajime Nakamura Naoki Yamamoto
author_facet	Qi Gao Gavin O. Jones Mario Motta Michihiko Sugawara Hiroshi C. Watanabe Takao Kobayashi Eriko Watanabe Yu-ya Ohnishi Hajime Nakamura Naoki Yamamoto
author_sort	Qi Gao
title	Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters
title_short	Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters
title_full	Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters
title_fullStr	Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters
title_full_unstemmed	Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters
title_sort	applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole tadf emitters
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0ad9f008c14b404a9b3f32e830dc4b86
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Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

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