论文标题

化学动力学的模拟量子模拟

Analog quantum simulation of chemical dynamics

论文作者

MacDonell, Ryan J., Dickerson, Claire E., Birch, Clare J. T., Kumar, Alok, Edmunds, Claire L., Biercuk, Michael J., Hempel, Cornelius, Kassal, Ivan

论文摘要

超快化学反应很难模拟,因为它们涉及纠缠的多体波形,其计算复杂性随着分子大小而迅速增长。在光化学上,伯彭海默氏症近似的崩溃使问题通过纠缠核和电子自由度进一步复杂化。在这里,我们表明,模拟量子模拟器可以使用常见的骨气模式有效地模拟分子动力学,以表示分子振动。我们的方法可以在任何设备中实现,并具有与骨振荡器以及量子硬件资源相结合的QUDIT,与分子大小线性扩展,并且与数字量子仿真算法相比,可节省大量资源。我们方法的优点包括比超快光谱的时间分辨率订单,使用Suzuki-Trotter扩展使用有限的硬件模拟大分子的能力,以及仅使用每种模式额外交互的实现现实的系统池相互作用的能力。我们的方法可以通过当前的技术来实施;例如,可以使用单个捕获的离子模拟吡嗪中的圆锥形相交。因此,我们预计我们的方法将在短期内实现经典棘手的化学动力学模拟。

Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer approximation further complicates the problem by entangling nuclear and electronic degrees of freedom. Here, we show that analog quantum simulators can efficiently simulate molecular dynamics using commonly available bosonic modes to represent molecular vibrations. Our approach can be implemented in any device with a qudit controllably coupled to bosonic oscillators and with quantum hardware resources that scale linearly with molecular size, and offers significant resource savings compared to digital quantum simulation algorithms. Advantages of our approach include a time resolution orders of magnitude better than ultrafast spectroscopy, the ability to simulate large molecules with limited hardware using a Suzuki-Trotter expansion, and the ability to implement realistic system-bath interactions with only one additional interaction per mode. Our approach can be implemented with current technology; e.g., the conical intersection in pyrazine can be simulated using a single trapped ion. Therefore, we expect our method will enable classically intractable chemical dynamics simulations in the near term.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源