Are you interested in understanding the materials on which quantum technology is built? Are you excited about using computers to simulate how materials behave at the quantum mechanical level?

We have a PhD opportunity available in the Prentice Group at the University of Manchester, fully funded for 3.5 years (only ‘home’ students are eligible – see Join us for more details), with an intended start date of September 2025, with the title ‘Understanding environmental effects on defects for quantum technology from first principles’. The successful applicant will be joining a team working on a broad range of problems, with a focus on developing new computational methods, and applying them to systems of technological interest. We particularly encourage applications from those who identify as belonging to a group under-represented in science and engineering.

Full details of the project can be found below, or on FindAPhD. The deadline for applications is 25th June 2025, with interviews conducted as applications are received. A final panel interview will be held by the 18th July for the candidate nominated through this process. All applications should be made through the University of Manchester online system. If you’re interested in the project, please do get in touch with Joe!

The success of the next generation of quantum technology will fundamentally depend on the materials used to it. One of the leading classes of materials for these applications is colour centres in crystalline semiconductors (such as the nitrogen-vacancy centre in diamond), thanks to their stability, long spin coherence lifetimes, and ability to operate near room temperature. Despite significant recent advances, there are still challenges to overcome for these systems, including environmental interactions during and after fabrication. There is therefore still intense research interest in characterising existing colour centres and their interactions with the environment, as well as identifying new candidates.

First principles modelling is a vital tool in this endeavour, allowing us to establish which defects are energetically favourable, how mobile they are, their excited state properties, and the influence of environmental effects on these properties. Combining this data together allows us to identify candidate systems, and to computationally characterise novel defects, using theory to guide experiment and industry.

In this PhD project, we will make use of cutting-edge computational methods, including linear-scaling density functional theory (LS-DFT), quantum embedding, and machine learning potentials, to systematically characterise unidentified colour centres, and explore this vast configurational space for novel defects. The initial focus will be on complexes formed around Group IV/V ions implanted into diamond, but will expand to explore other hosts and implanted ions. The project will provide insight into the fundamental physics of these systems, and their robustness against external perturbations. An important aspect will be comparing against experiment by collaborating with world-leading experimental groups, including the Curry group (Manchester) and the Smith & Stern groups (Oxford).

This project will suit a student with an interest in computational modelling and/or materials for quantum technology. An interest in materials modelling software development would be beneficial, but not necessary.

Applicants should have, or expect to achieve, at least a 2.1 honours degree and/or a good master’s (or international equivalent) in a relevant science or engineering related discipline (Materials, Physics, Chemistry, Engineering, or similar)