Quantum Computation of Hydrogen Bond Dynamics and Vibrational Spectra
Quantum Computation of Hydrogen Bond Dynamics and Vibrational Spectra
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氢键动力学和振动光谱的量子计算
DOI：
10.1021/acs.jpclett.3c01601
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发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Smith, Jeremy M.
中科院分区：
文献类型：
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作者：
Richerme, Philip;Revelle, Melissa C.;Yale, Christopher G.;Lobser, Daniel;Burch, Ashlyn D.;Clark, Susan M.;Saha, Debadrita;Lopez-Ruiz, Miguel Angel;Dwivedi, Anurag;Smith, Jeremy M.
计算化学系统的可观察特性通常是棘手的，并且被广泛视为量子信息处理的一个有前途的应用。在这里，我们介绍了一个使用量子逻辑解决通用量子化学动力学问题的新框架。我们使用 QSCOUT 离子阱量子计算机通过实验演示了我们方法的原理验证实例，其中我们通过实验驱动离子阱系统来模拟与非谐波氢键系统中共享质子相对应的量子波包动力学。在离子阱上实验创建和传播共享质子波包之后，我们提取了测量可观测值，例如其随时间变化的空间投影及其特征振动频率，以达到光谱精度（3.3 cm-1波数，对应于> 99.9％的保真度）。我们的方法引入了研究分子化学动力学和振动光谱的新范式，并为以前所未有的精度描述复杂分子过程的行为提供了可能性。
Calculating observable properties of chemical systems is often classically intractable and widely viewed as a promising application of quantum information processing. Here, we introduce a new framework for solving generic quantum chemical dynamics problems using quantum logic. We experimentally demonstrate a proof-of-principle instance of our method using the QSCOUT ion-trap quantum computer, where we experimentally drive the ion-trap system to emulate the quantum wavepacket dynamics corresponding to the shared-proton within an anharmonic hydrogen bonded system. Following the experimental creation and propagation of the shared-proton wavepacket on the ion-trap, we extract measurement observables such as its time-dependent spatial projection and its characteristic vibrational frequencies to spectroscopic accuracy (3.3 cm–1wavenumbers, corresponding to >99.9% fidelity). Our approach introduces a new paradigm for studying the chemical dynamics and vibrational spectra of molecules and opens the possibility to describe the behavior of complex molecular processes with unprecedented accuracy.