Quantum Simulations: A New Era for Actinide Chemistry

在这个项目中，我们部署了世界上最强大的量子处理器（Quantinuum H系列量子计算机）和我们内部的计算化学软件堆栈，以开发量子计算工作流程，用于模拟锕系元素的基本属性和反应性。该项目将与原子武器研究所（AWE）一起完成，AWE是我们提议的联合王国政府伙伴机构。该项目将标志着量子计算首次应用于研究锕系元素化合物的化学，代表了模拟能力的新时代，将对国防、能源、医疗保健和航天等许多行业产生深远的影响。锕系元素具有多种应用，但由于产生敏感的放射性材料，需要小心处理和处置，因此也带来了挑战。此外，锕系元素易于腐蚀，这会改变其化学性质，并对人类和环境构成风险。特别值得关注的是锕系元素氧化物和氢之间的潜在爆炸反应，使得安全储存和处理至关重要。该项目旨在利用量子计算算法深入研究各种锕系元素氧化物的性质和反应化学，揭示它们的性质和行为，并为更准确地模拟锕系金属化合物和具有强电子-电子相互作用的类似系统提供途径。虽然经典的计算化学方法几十年来一直有助于研究材料，当涉及到精确捕获锕系元素和其他稀土金属所表现出的强电子-电子相关性时，它们反复地达不到要求。量子计算为计算具有强电子相关性的系统提供了一种很有前途的替代方法，可以对比经典方法更大的系统进行高精度的从头计算。锕系化合物具有很强的电子-电子相关性，无法用近似的经典计算化学方法如密度泛函理论（DFT）进行精确描述，是利用量子计算潜在实用优势的理想候选者。通过利用最新的量子软件和硬件揭示锕系化合物的性质和反应性，该项目将为国防，能源，1）[https：//www.quantinuum.com/computationquestry/inquanto][0]2）Wang，J.，Xie，et al.（2019），Adv. Theory Simul.，2：1900138\.3）J.T. Pegg，博士论文，UCL 2018; J.T. Pegg等人，J. Chem.Phys.153，014705（2020）。[0]：https://www.quantinuum.com/computationalchemistry/inquanto网站

In this project we deploy the world's most powerful quantum processors (Quantinuum H-Series quantum computers) and our in-house computational chemistry software stack to develop a quantum computing workflow for simulating the fundamental properties and reactivity of actinide elements. This project will be done in conjunction with the Atomic Weapons Establishment (AWE) as our proposed UK Government partner agency. The project will signify the first application of quantum computation to studying the chemistry of actinide compounds, representing a new era of simulation capabilities that will have profound implications for many industries including defence, energy, healthcare, and space.The actinide elements have diverse applications but also present challenges due to the generation of sensitive radioactive materials that require careful handling and disposal. Moreover, actinides are prone to corrosion, which alters their chemical properties and poses risks to people and the environment. Of particular concern is the potentially explosive reaction between actinide oxides and hydrogen, making the safe storage and handling of critical importance. This project aims to delve deeper into the properties and reaction chemistry of various actinide oxides using quantum computing algorithms, shedding light on their properties and behaviour and providing a route for more accurate simulation of actinide metal compounds and similar systems with strong electron-electron interactions.While classical computational chemistry methods have been instrumental in studying materials for decades, they repeatedly fall short when it comes to accurately capturing the strong electron-electron correlation exhibited by actinides and other rare earth metals. Quantum computing offers a promising alternative method for calculating systems with strong electron correlation, enabling highly accurate ab initio calculations for larger systems than classical methods can handle. Actinide compounds, with their strong electron-electron correlation, which defy accurate description using approximate classical computational chemistry methods like density functional theory (DFT), are ideal candidates for exploiting the potential practical advantages of quantum computing.By revealing the properties and reactivity of actinides with the very latest quantum software and hardware, this project will pave the way for advancements in defence, energy, healthcare, and space technologies.1) [https://www.quantinuum.com/computationalchemistry/inquanto][0]2) Wang, J., Xie, et al. (2019), Adv. Theory Simul., 2: 1900138\.3) J.T. Pegg, PhD thesis, UCL 2018; J.T. Pegg et al., J. Chem. Phys. 153, 014705 (2020).[0]: https://www.quantinuum.com/computationalchemistry/inquanto