Quantum Simulation: A New Era for Materials Science

量子模拟：材料科学的新时代

• 批准号: 10107055
• 金额: $ 162.34万
• 依托单位: CAMBRIDGE QUANTUM COMPUTING LIMITED
• 依托单位国家: 英国
• 项目类别: Small Business Research Initiative
• 财政年份: 2024
• 资助国家: 英国
• 起止时间: 2024 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=10107055
• 关键词: Quantum; Simulation; New; Era; Materials

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.

经典的计算化学方法，例如密度功能理论（DFT）和Hartree-Fock（HF）在材料研究和设计中已无处不在，从而降低了对昂贵且耗时的经验研究的依赖。但是，这些方法的准确性范围很大，并且几乎所有方法都在具有较强电子相关性的系统中出色地失败。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AB启动方法相比，具有潜在的多项式加速。指数的量子加速将允许使用未来的，耐故障的量子处理器 - 更改材料科学和发现的轨迹。该项目“量子模拟：材料科学的新时代”将开发量子式计算工作流程，以模拟强大的材料，包括量子化学化的材料，包括量子科学的新时代，将允许使用材料科学的新时代：材料科学的新时代，包括材料科学的新时代：材料科学的新时代。我们将利用量子计算化学软件平台查询和专有实施量子相估计（QPE）来开发和原型量子工作流程。将使用从项目的第1阶段选择的一系列actinide氧化物反应进行测试，其中最准确的经典计算化学方法被证明对这些材料很棘手。在第2阶段开发的工作流程将首次展示量子计算算法，以研究静脉H系的化学量量子量子和处理器的化学性能，以实现端到端测试，并为大规模易位的模拟中开发的大规模化量化工作流程，并将其整合到完整的量子上，并为大规模化的量子提供了量表和资源的需求。平台，可用于Quantinuum软件网络中2500多个商业，政府和学术组织。最先进的量子硬件和软件的利用和开发，独特地将这项计划定位在量子支持材料科学的最前沿，有可能深刻影响能源，医学，核安全和废物管理以及国家安全和国防。这项工作的新颖性，影响和广泛的适用性受到政府和商业实体的广泛认可；核退役机构，国家核实验室，道尔顿核实验室和达索·苏斯特梅斯都分享了他们对该项目的书面支持。