Feasibility of catalyst simulation on near-term quantum hardware

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.