Quantum Simulation: A New Era for Materials Science

经典的计算化学方法，如密度泛函理论（DFT）和Hartree-Fock （HF）在材料研究和设计中无处不在，减少了对昂贵和耗时的实证研究的依赖。然而，这些方法的准确性差异很大，而且几乎所有的方法都在具有强电子相关性的系统中失败。量子计算为化学模拟提供了一种新的范式，与最高精度的经典从头算方法相比，量子计算具有多项式加速的潜力。指数级量子加速将允许使用未来的容错量子处理器对强相关材料进行高精度计算，从而改变材料科学和发现的轨迹。该项目名为“量子模拟：材料科学的新时代”，将开发一种量子经典计算工作流程，用于模拟强相关材料的性质和反应化学，包括锕系元素、镧系元素和过渡金属。我们将利用量子计算化学软件平台InQuanto和量子相位估计（QPE）的专有实现来开发和原型化量子工作流。该工作流程将使用项目第一阶段选择的一系列锕系氧化物反应进行测试，其中最精确的经典计算化学方法被证明是难以处理这些材料的。在第二阶段开发的工作流程将实现用于研究锕系化合物化学的量子计算算法的首次演示，并将在quantum h系列量子模拟器和处理器上执行，以实现端到端测试，并为大规模容错模拟提供可扩展性和资源需求数据。在该项目中开发的模拟工作流程随后将扩展为一个完整的量子软件模块，并集成到quantum InQuanto计算化学平台中，可供quantum软件网络内的2500多个商业、政府和学术组织使用。尖端量子硬件和软件的利用和开发，使这一倡议处于量子材料科学的最前沿，有可能对能源、医学、核安全和废物管理以及国家安全和国防产生深远影响。这项工作的新颖性、影响和广泛适用性得到政府和商业实体的广泛认可，包括：核退役机构、国家核实验室、道尔顿核实验室和达索系统公司都对这个项目表示了书面支持。

Classical computational chemistry methods such as density functional theory (DFT) and Hartree-Fock (HF) have become ubiquitous in materials research and design, reducing the reliance on costly and time-consuming empirical studies. However, the accuracy of these methods varies greatly, and almost all are known to fail spectacularly in systems with strong electron correlation. Quantum computing presents a new paradigm for chemical simulations, with a potential polynomial speedup compared to the highest accuracy classical ab initio method. The exponential quantum speedup will permit highly accurate calculations to be accessible for strongly correlated materials using future, fault-tolerant quantum processors -- changing the trajectory of materials science and discovery.This project, "Quantum Simulations: A New Era for Materials Science", will develop a quantum-classical computational workflow for simulating the properties and reaction chemistry of strongly correlated materials, including actinides, lanthanides and transition metals. We will utilise the Quantinuum computational chemistry software platform InQuanto and a proprietary implementation of Quantum Phase Estimation (QPE) to develop and prototype a quantum workflow. The workflow will be tested using a range of actinide oxide reactions selected from Phase 1 of the project, in which the most accurate classical computational chemistry methods were shown to be intractable for these materials. The workflow developed during Phase 2 will enable the first demonstration of quantum computing algorithms for studying the chemistry of actinide compounds and will be executed on the Quantinuum H-series quantum emulators and processors, to enable end-to-end testing and to provide data on scalability and resource requirements for large scale fault-tolerant simulations.The simulations workflow developed in this project will subsequently be expanded into a complete quantum software module and integrated into the Quantinuum InQuanto computational chemistry platform, available to the 2500+ commercial, governmental and academic organisations within Quantinuum's software network. The utilisation and development of cutting-edge quantum hardware and software, uniquely position this initiative at the forefront of quantum-enabled materials science, with the potential to profoundly impact energy, medicine, nuclear safety and waste management, and national security and defence.The novelty, impact and broad applicability of this work is widely recognised by Government and commercial entities including; The Nuclear Decommissioning Agency, The National Nuclear Laboratory, The Dalton Nuclear Laboratory and Dassault Systèmes all of whom, have shared their written support for this project.