PhD Studentship: Recalibrating Quantum Advantage for the Simulation of Chemical Reactions

Who it is for

• 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 Mode

Good to know

This is an EPSRC IDLA funded studentship.. Full funding is available for 4 years and covers tuition fees and a tax-free stipend according to the standard UKRI rates for 2025/26. with possible inflationary increases after the first year. Funds are also available for travel, conferences and training.. Exact official public KCL record revalidated 2026-09-11, unsupported precision omitted.