量子计算在苯磺酰基咔唑TADF发光体电子跃迁研究中的应用
Applications of Quantum Computing for Investigations of Electronic Transitions in Phenylsulfonyl-carbazole TADF Emitters
摘要：
采用量子运动方程变分量子本征求解器（qEOM-VQE）和变分量子紧缩（VQD）算法，在量子模拟器和器件上对苯磺酰基咔唑化合物的第一单重态（S1）和三重态（T1）激发态进行了量子化学研究.这些量子模拟是在包含TADF分子的最高占据和最低未占据分子轨道（HOMO，LUMO）的活性空间上用双zeta质量基组进行的。在量子模拟器上的计算预测的S1和T1之间的能量分离的差异（$ΔE_{st}$）被发现与实验数据非常一致。通过使用qEOM-VQE和VQD算法，分别发现激发态的精确能量差为16和88 mHa，以在没有误差减轻的情况下对量子器件进行模拟。通过利用状态层析成像的误差减轻来纯化量子态并校正能量值，对于未减轻的结果发现的大误差可以被改善到相对于精确值的最多3 mHa的差异。因此，很好的协议之间的值可以找到$ΔE_{st}$预测的量子模拟和实验中发现的。
英文摘要：
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 ($ΔE_{st}$) 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 $ΔE_{st}$ predicted by quantum simulations and those found in experiments.
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