A funded 4-year joint PhD between King’s College London and the National Physical Laboratory is available for methodological developments into quantum algorithms for realistic electronic structure. Quantum computers are on their way, and (as originally envisaged by Feynman) one of the most impactful application areas they are expected to disrupt is in the simulation of electronic structure for molecular and materials modelling. In a collaboration between Prof. George Booth at King’s College London (KCL), and Dr. Yannic Rath at the National Physical Laboratory (NPL), this ambitious PhD project will work at the intersection of classical and quantum algorithm development, to devise scalable and robust quantum algorithms for the simulation of chemistry and physical processes over reactive timescales.
In particular, we will consider a grand challenge of simulating photo-induced reactivity of molecular processes, leveraging quantum devices and data-driven inference for the end-to-end simulation of non-adiabatic wave function dynamics over realistic timescales. This will build on recent advances in a novel data-efficient classical interpolation scheme which acts directly on quantum variables, to allow for noise-resilience and boosting of the accessible time scales of the quantum simulation. By interpolating smooth electronic features from sparse quantum data, we aim to leverage both quantum and classical resources to reduce quantum computational demands by many orders of magnitude.
The candidate will be embedded in an active research environment dedicated to developing novel numerical approaches bridging the gap between the promise and practical deployment of quantum computing for simulating quantum many-body systems at both KCL, and as part of NPL’s Quantum Software and Modelling team at its Teddington campus. The role will involve regular periods working at both London locations. Excellent opportunities for interaction exist within the UK quantum computing ecosystem, including the QCi3 hub, as well as London’s established materials modelling community, such as the Thomas Young Centre and the Materials and Molecular Modelling Hub. The collaboration also benefits from strong industrial ties with leading quantum computing and data-driven chemistry companies. The closing date may be brought forward once the position has been filled.