Towards Quantum Advantage in Quantum Chemistry

Chemical systems are hard to simulate on classical computers because they are governed by the laws of quantum mechanics. This means that the resources required to simulate a chemical system grows exponentially quickly as the system size increases - an unsustainable scaling. Quantum computers promise to advance quantum chemistry by solving problems more accurately and at a larger scale than today's best classical computers - so called quantum advantage. They can do this because quantum computers are a natural platform for simulating quantum systems. Among a range of other applications, this will drive advances in understanding protein folding for accelerated drug discovery and improved catalysis design for cleaner and more efficient industrial processes.
However, quantum advantage remains elusive. The utility of current quantum computers are limited by (1) errors that occur to due noise, and (2) the prohibitive number of repetitions required to obtain accurate results (the measurement problem). This PhD provides progress towards quantum advantage by advancing existing and developing new techniques in the fields of quantum error mitigation (to address noise), and resource reduction (to address the measurement problem). These methods are carefully tailored to suit quantum chemistry problems. The culmination of the research is a multi-scale simulation of interesting chemical systems run on quantum computers in an attempt to demonstrate quantum advantage.

The first and most important impact of our Centre will be through the cross-disciplinary technical training it provides for its students. Through this training, they will have not only skills to control and exploit quantum physics in new ways, but also the background in device engineering and information science to bring these ideas to implementation and to seek out new applications. Our commercial and governmental partners tell us how important these skills are in the growing number of people they are hiring in the field of quantum technologies. In the longer term we expect our graduates to be prominent in the development of new technologies and their application to communication, information processing, and measurement science in leading university and government laboratories as well as in commercial research and development. In the shorter term we expect them to be carrying out doctoral research of the highest international quality.

Second, impact will also flow from the students' approach to enterprise and technology transfer. From the outset they will be encouraged to think about the value of intellectual property, the opportunity it provides, and the fundraising needed to support research and development. As students with this mindset come to play a prominent part in university and commercial laboratories, their common background will help to break down the traditional barriers between these sectors and deliver the promise of quantum technologies for the benefit of the UK and world economies. Concrete actions to accelerate this impact will include entrepreneurship training and an annual CDT industry day.

Third, through the participation it nucleates in the training programme and in students' research, the Centre will bring together a community of partners from industry and government laboratories. In the short term this will facilitate new collaborations and networks involving the partners and the students; in the long term it will help to ensure that the supply of highly skilled people from the CDT reaches the parts of industry that need them most.

Finally, the CDT will have a strong impact on the quantum technologies training landscape in the UK. The Centre will organise training events and workshops open to all doctoral researchers to attend. We will also collaborate with CDTs in the quantum technologies and related research areas to coordinate our efforts and maximise our joint impact. Working in consort, these CDTs will form a vibrant national training network benefitting the entire UK doctoral research community.