Navickas Tomas, MacDonell Ryan J, Valahu Christophe H, Olaya-Agudelo Vanessa C, Scuccimarra Frank, Millican Maverick J, Matsos Vassili G, Nourse Henry L, Rao Arjun D, Biercuk Michael J, Hempel Cornelius, Kassal Ivan, Tan Ting Rei
School of Physics, University of Sydney, Sydney, NSW 2006, Australia.
ARC Centre of Excellence for Engineered Quantum Systems, University of Sydney, Sydney, NSW 2006, Australia.
J Am Chem Soc. 2025 Jul 9;147(27):23566-23573. doi: 10.1021/jacs.5c03336. Epub 2025 May 14.
Accurate simulation of dynamic processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many logical qubits and gates, placing practical applications beyond existing technology. Here, we carry out the first quantum simulations of chemical dynamics by employing a more hardware-efficient encoding scheme that uses both qubits and bosonic degrees of freedom. Our trapped-ion device accurately simulates the dynamics of nonadiabatic chemical processes, which are among the most difficult problems in computational chemistry because they involve strong coupling between electronic and nuclear motions. We demonstrate the programmability and versatility of our approach by simulating the dynamics of three different molecules, as well as open-system dynamics in the condensed phase, all with the same quantum resources. Our approach requires orders of magnitude fewer resources than equivalent qubit-only quantum simulations, demonstrating the potential of using hybrid encoding schemes to accelerate quantum simulations of complex chemical processes, which could have applications in fields ranging from energy conversion and storage to biology and drug design.
准确模拟分子中的动态过程和反应是量子化学中最具挑战性的问题之一。量子计算机有望实现高效的化学模拟，但现有的量子算法需要许多逻辑量子比特和门，使得实际应用超出了现有技术的范围。在此，我们通过采用一种更具硬件效率的编码方案进行了首次化学动力学量子模拟，该方案同时使用了量子比特和玻色子自由度。我们的囚禁离子装置准确地模拟了非绝热化学过程的动力学，这是计算化学中最困难的问题之一，因为它们涉及电子和核运动之间的强耦合。我们通过模拟三种不同分子的动力学以及凝聚相中的开放系统动力学，展示了我们方法的可编程性和通用性，所有这些都使用相同的量子资源。我们的方法比等效的仅使用量子比特的量子模拟所需资源少几个数量级，证明了使用混合编码方案加速复杂化学过程量子模拟的潜力，这可能在从能量转换和存储到生物学和药物设计等领域有应用。
