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...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2021-05-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-021-00540-6 |
| _version_ | 1818343898563477504 |
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| 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 |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-13T16:37:54Z |
| format | Article |
| id | doaj.art-0ad9f008c14b404a9b3f32e830dc4b86 |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-12-13T16:37:54Z |
| publishDate | 2021-05-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-0ad9f008c14b404a9b3f32e830dc4b862022-12-21T23:38:21ZengNature Portfolionpj Computational Materials2057-39602021-05-01711910.1038/s41524-021-00540-6Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emittersQi Gao0Gavin O. Jones1Mario Motta2Michihiko Sugawara3Hiroshi C. Watanabe4Takao Kobayashi5Eriko Watanabe6Yu-ya Ohnishi7Hajime Nakamura8Naoki Yamamoto9Mitsubishi Chemical Corporation, Science & Innovation CenterIBM Quantum, IBM Research - AlmadenIBM Quantum, IBM Research - AlmadenQuantum Computing Center, Keio UniversityQuantum Computing Center, Keio UniversityMitsubishi Chemical Corporation, Science & Innovation CenterMitsubishi Chemical Corporation, Science & Innovation CenterQuantum Computing Center, Keio UniversityQuantum Computing Center, Keio UniversityQuantum Computing Center, Keio UniversityAbstract 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.https://doi.org/10.1038/s41524-021-00540-6 |
| spellingShingle | 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 npj Computational Materials |
| title | 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_short | 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 |
| url | https://doi.org/10.1038/s41524-021-00540-6 |
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