Applications of Quantum Computing for Investigations of Electronic Transitions in Phenylsulfonyl-carbazole TADF Emitters
| Autor: | Michihiko Sugawara, Hajime Nakamura, Qi Gao, Yu ya Ohnishi, Takao Kobayashi, Mario Motta, Hiroshi Watanabe, Naoki Yamamoto, Gavin O. Jones, Eriko Watanabe |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Quantum simulator
FOS: Physical sciences 02 engineering and technology 01 natural sciences Molecular physics QA76.75-76.765 Quantum state Physics - Chemical Physics 0103 physical sciences General Materials Science Singlet state Computer software 010306 general physics HOMO/LUMO Quantum Materials of engineering and construction. Mechanics of materials Quantum computer Physics Chemical Physics (physics.chem-ph) Quantum Physics Computational Physics (physics.comp-ph) 021001 nanoscience & nanotechnology Computer Science Applications Mechanics of Materials Atomic electron transition Modeling and Simulation Excited state TA401-492 0210 nano-technology Quantum Physics (quant-ph) Physics - Computational Physics |
| Zdroj: | npj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021) |
| Popis: | A quantum chemistry study of the first singlet (S1) and triplet (T1) 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 S1 and T1 ($\Delta E_{st}$) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 16 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 error mitigation by 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, 3 mHa with respect to exact values. Consequently, excellent agreement could be found between values of $\Delta E_{st}$ predicted by quantum simulations and those found in experiments. Comment: 18 pages, 14 figures |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|