PhD studentship: Devising computational methods for molecule-surface physics on a quantum computer

Award details

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 unique collaboration between Prof. George Booth at King’s College London, and industry partners Capgemini QuantumLab, this ambitious PhD project will develop scalable and robust quantum algorithms for the simulation of many-body physics. Capgemini Quantum Lab, with its goal of being at the forefront of solving multi-scale chemistry and materials problems for its clients, aims to leverage and integrate the developed advanced quantum computing techniques, whose clients and partners include industry leaders such as Airbus and Total Energies, among others. In particular, we will consider a grand challenge of simulating molecule-surface interactions, where many traditional approaches are lacking in speed and/or accuracy required for predictive utility. The need to couple to long-range excitations in the surface to the molecule will be treated in this project via the development of novel quantum embedding methods based on many-body perturbation theory. This will leverage a hybrid classical and quantum computing workflow on current and near-term quantum computers, for which access is available for this project. These new ideas will be developed and then applied to real systems of significant technological interest. While a fully academic project, this exciting collaboration between academia and industry will expose the candidate to the rapidly expanding commercial world of quantum computers, allow the candidate to develop creative new algorithms for their use, and expose them to the challenge of applying them to realistic problems in quantum chemistry and materials physics. There is also the possibility of internships within Capgemini’s QuantumLab.

The candidate will be embedded in the active research environment for novel numerical approaches to quantum many-body systems at King’s College London. Excellent opportunities for interactions also exist in an established London-based materials modelling environment, including the Thomas Young Center and the Materials and Molecular Modelling Hub. The project is based at King’s College London’s theory and simulation of condensed matter physics group. Candidates should have a keen interest in computational methods for modelling quantum many-body systems from a physics or chemistry perspective, and with experience of scientific programming, as well as being keen to work in a team based in central London. Knowledge of quantum information processing is also desirable but not essential.

For more details on the project feel free to contact Dr George Booth at george.booth@kcl.ac.uk with a brief CV for informal discussions. Start date: October 2025.

Award value

Funding is available for 4 years and covers tuition fees and a tax-free stipend of approximately £22,780 p.a. with possible inflationary increases after the first year. Funds are also available for travel, conferences and training. Only home (UK) fees are covered by the funding.

Eligibility criteria

Applicants are expected to have a masters-level degree, or are awaiting its award, in a relevant area (Theoretical/Computational Physics or Chemistry) and be eligible for UK (home) student fees covered by the funding.

Application process

To be considered for the position candidates must apply via King’s Apply online application system. Details are available at the Department of Physics website.  

Please apply for PhD in Physics Research and indicate Prof. George Booth as the supervisor and quote the project title in your application and all correspondence.

Please ensure to add the following code EPSRCPhy50%2511/Industry in the Funding section of the application form. Please select option 5 ‘I am applying for a funding award or scholarship administered by King’s College London’ and type the code into the ‘Award Scheme Code or Name’ box. Please copy and paste the code exactly.

Selection process

The selection process will involve a pre-selection on documents and, if selected, will be followed by an invitation to an interview. If successful at the interview, an offer will be provided in due course.

Contact Details

Prof. George Booth: george.booth@kcl.ac.uk.

For administrative support please contact pgr-physics@kcl.ac.uk