Quantum Simulation: A New Era for Materials Science

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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.