Feasibility of catalyst simulation on near-term quantum hardware

量子计算机有望解决我们最好的标准超级计算机无法解决的困难计算挑战。在学术界和工业界进行了多年的研究后，量子计算机在某些专业问题上的表现已经超过了标准(“经典”)计算机。近期量子计算机最令人兴奋和看似合理的应用之一是对量子力学系统进行建模。理解这些系统对于许多实际应用是必不可少的，从设计更高效的催化剂和太阳能电池板到开发新型药物。然而，随着系统规模的增大，使用经典计算机对量子系统进行精确建模很快变得不可行。量子计算机可以克服这一限制，使我们能够对目前无法访问的物理系统进行建模。尽管针对这一建模任务的量子算法已经有多年的理论工作，但这些应用的标准算法需要几十年后的量子硬件。量子软件初创公司Phasraft的目标是最大限度地发挥近期量子技术在现实世界中应用的潜力。为了实现这一目标，它采用了一种新的量子算法开发方法，取得了如此显著的成果，将量子计算在材料建模中的应用带入了近期的量子计算领域。这些突破已经集成到量子软件演示中。这项可行性研究的重点是在量子模拟算法方面取得下一步进展，甚至超过这些突破性的最新结果。这下一步需要将量子算法设计、量子硬件设计和催化剂建模的具体应用紧密结合起来。除了具有重要的工业意义外，催化剂还代表着超越晶体材料的量子计算的下一个挑战，因为它需要对结构晶体材料和结构较少的分子进行模拟。该项目的目标是展示如何在近期的量子硬件上实现对这类系统的量子模拟，在牛津离子公司的离子陷阱量子硬件和Quera的冷原子硬件(通过AWS访问)上运行原理证明演示，并将新算法集成到Phasraft的量子软件中。我们的联盟包括世界知名的量子软件和算法专家(Phasraft)、催化剂研究(UCL)、离子陷阱量子硬件(Oxford Ionics)和商业材料开发(Johnson Matthee)。只有这种专业知识的结合才能实现这一雄心勃勃的目标。

Quantum computers are expected to be able to solve hard computational challenges that are beyond the reach of our best standard supercomputers. After many years of research in both academia and industry, quantum computers are at the point of outperforming their standard ("classical") counterparts in certain specialised problems. One of the most exciting and plausible applications for near-term quantum computers is modelling quantum-mechanical systems.Understanding such systems is essential for many practical applications, ranging from the design of more efficient catalysts and solar panels to the development of novel drugs. However, exact modelling of a quantum system using a classical computer rapidly becomes infeasible as the system size increases. Quantum computers could overcome this limit and enable us to model currently inaccessible physical systems. Although there have been many years of theoretical work on quantum algorithms for this modelling task, standard algorithms for these applications require quantum hardware that is still decades away.Quantum software startup Phasecraft's goal is to maximise the potential of near-term quantum technologies for real world application. To achieve this, it has adopted a new approach to quantum algorithm development that has led to results so significant as to bring applications of quantum computing to materials modelling into the near-term quantum computing realm. These breakthroughs are already integrated into a quantum software demonstrator.The focus of this feasibility study is to make the next advance in quantum simulation algorithms, beyond even these ground-breaking recent results. This next step requires tight integration between quantum algorithm design, quantum hardware design and the specific applications in catalyst modelling. As well as their significant industrial importance, catalysts also represent the next challenge for quantum computation beyond crystalline materials, as it requires simulation of both structured crystalline materials and less structure molecules. The goal of the project is show how quantum simulation of this type of system can be made feasible on near-term quantum hardware, run proof-of-principle demonstrations on Oxford Ionics' ion trap quantum hardware and QuERA's cold atom hardware (accessed through AWS), and integrate the new algorithms into Phasecraft's quantum software.Our consortium includes world-renowned experts in quantum software and algorithms (Phasecraft), catalyst research (UCL), ion trap quantum hardware (Oxford Ionics), and commercial materials development (Johnson Matthey). Only this combination of expertise will be able to deliver on this ambitious goal.