Theory-led Design of 2D Spin Qubits

量子计算具有解决癌症基因组学、药物设计、气候预测、交通管理、金融和密码学等领域目前不可能解决的问题的诱人潜力。量子计算机的技术是基于量子比特——量子比特——而不是经典比特。量子比特是根据量子力学原理运行的，量子力学是一个激进的概念，它将经典的棘手问题带入了可能性的领域。量子计算机的变革性应用将需要数百万个量子比特——比目前可用的小规模原型高出5个数量级。该项目旨在在二维（2D）材料中设计原子级量子位，具有扩展，可调性和室温性能的改善前景。实现二维量子比特系统的优势将是实用量子计算机的一大进步。该项目将采用最先进的计算技术来筛选二维材料中的缺陷作为候选自旋量子位。这项工作将是第一次在量子比特的发展中探索二维材料的全参数空间。此外，镧系元素掺杂剂将首次被纳入2D材料中，类似于3D材料中非常成功但化学性质有限的镧系量子比特。化学和结构自由度的趋势将被确定，从而允许建立设计规则来定制量子位的属性。总之，这些知识将应用于设计具有改进相干性的新型自旋量子位，从而实现更复杂的计算和更多数量的纠缠量子位。这项雄心勃勃的研究计划旨在通过研究2D自旋量子比特来解决可扩展量子比特平台的关键技术挑战，该量子比特绕过了目前限制3D量子比特的几个扩展瓶颈。该项目以理论为主导的方法对于开发这些极具前景的系统的快速实验工作至关重要。该项目的成果将被国内和国际实验合作者用于在量子计算、量子传感、量子网络和通信的二维支架中提供应用定制的自旋缺陷。此外，所确定的趋势将为提高实际自旋量子比特的可扩展性和可靠性提供一般策略。二维自旋缺陷及其计算性质的数据库将在一个开源数据库中发布，以帮助其他研究小组进行设计和表征。有希望的系统将在来自学术界和工业界的咨询小组的投入下进一步发展，以满足商业设备中新的自旋缺陷的需要。这些结果将为推出足够大的量子计算机提供实用的一步，这些量子计算机可以处理医疗保健、化学、金融、气象和无限其他与社会相关的任务中的挑战。

Quantum computing holds the tantalizing potential to solve now-impossible problems in cancer genomics and drug design, climate forecasting, traffic management, finance and cryptography. The technology of quantum computers is based on quantum bits - qubits - as opposed to classical bits. Qubits perform by the principles of quantum mechanics, a radical concept that moves classically intractable problems into the realm of possibility.The transformative applications of quantum computers will require millions of qubits - five orders of magnitude higher than the small-scale prototypes available today. This project aims to design atomic-scale qubits in two-dimensional (2D) materials with improved prospects for scale-up, tunability, and room-temperature performance. Realising the advantages of 2D qubit systems will be a considerable advance towards practical quantum computers.This project will employ state-of-the-art computational techniques to screen defects in 2D materials as candidate spin-qubits. This work will be the first time the full parameter space of 2D materials is explored in the development of qubits. Also for the first-time, lanthanide dopants will be incorporated in 2D materials in analogy to the highly-successful but chemically limited lanthanide-based qubits in 3D materials. Trends in the chemical and structural degrees of freedom will be identified, allowing design rules to be established for tailoring the qubit properties. Together, this knowledge will be applied to design novel spin qubits with improved coherence properties, enabling more complex computations and greater numbers of qubits to be entangled.This ambitious programme of research targets the key technological challenge of scalable qubit platforms by working towards 2D spin qubits which bypass several of the scaling bottlenecks currently limiting their 3D counterparts. This project's theory-led approach is crucial to fast-track experimental efforts in developing these highly promising systems.The outcomes of this project will be used by national and international experimental collaborators to deliver application-tailored spin-defects in a 2D scaffold for quantum computing, quantum sensing and quantum networks and communications. Furthermore, the trends identified will provide general strategies to improve the scalability and reliability of practical spin qubits. A database of 2D spin-defects and their calculated properties will be released in an open-source database to aid other research groups in design and characterisation. Promising systems will be further developed with input from an advisory panel from academia and industry to supply the need for novel spin-defects in commercial devices. These results will offer a practical step towards the roll-out of quantum computers large enough to handle challenges within healthcare, chemistry, finance, meteorology and limitless other societally-relevant tasks.