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，以开发一个量子计算工作流程，用于模拟鳗系元素的基本性质和反应性。该项目将与原子武器机构(AWE)一起完成，该机构是我们提议的英国政府合作机构。该项目将标志着首次将量子计算应用于鳗系元素化合物的化学研究，代表着模拟能力的新时代，将对国防、能源、医疗保健和航天等许多行业产生深远影响。鳗系元素应用广泛，但由于产生需要小心处理和处置的敏感放射性物质，也带来了挑战。此外，吖系元素容易腐蚀，这会改变它们的化学性质，并对人类和环境构成风险。特别令人担忧的是榄系元素氧化物和氢之间的潜在爆炸性反应，这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更深入地研究各种榄系元素氧化物的性质和反应化学，揭示它们的性质和行为，并为更准确地模拟鳗系元素金属化合物和具有强电子相互作用的类似系统提供一条途径。虽然经典计算化学方法几十年来一直在研究材料方面发挥着重要作用，但在准确捕捉鳗系元素和其他稀土金属表现出的强烈电子-电子相关性方面，它们一再失败。量子计算为计算具有强电子关联的系统提供了一种很有前途的替代方法，使得能够对比经典方法所能处理的更大的系统进行高精度的从头计算。具有很强的电子-电子相关性，无法用密度泛函理论等经典计算化学方法进行精确描述，是开发量子计算潜在实用优势的理想候选者。通过用最新的量子软件和硬件揭示鳗系元素的性质和反应性，这个项目将为国防、能源、医疗保健和空间技术的进步铺平道路。1)[https://www.quantinuum.com/computationalchemistry/inquanto][0]2)Wang，J.，Xie，等。(2019年)，高级理论模拟，2：1900138\.3)J·T·佩格，伦敦大学学院2018年博士论文；J·T·佩格等人，J·化学太棒了。153,014705(2020年)。[0]：https://www.quantinuum.com/computationalchemistry/inquanto

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