We have a PhD opportunity available in the Prentice Group, 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 materials for quantum technology from first principles’.

The success and widespread use of the next generation of quantum technology will fundamentally depend on the materials used to make them. In particular, the way these materials interact with light drives many quantum technology applications, from quantum computing to sensing to communications. As these technologies move towards commercialisation, it is vital that the most relevant properties are preserved as the materials leave the laboratory and enter the real world, where a multitude of external factors will have an influence, such as crystalline defects and thermal motion.

Disentangling and controlling the individual influence of these factors on the relevant light-matter interactions experimentally can be difficult. A compelling alternative is therefore to simulate the interaction of light with these materials from first principles (i.e., directly from the equations of quantum mechanics). In simulations, we can control these external factors much more easily, getting a better understanding of the physics in play. For these complex systems, however, gaining this computational insight can require simulating several thousand atoms to high levels of accuracy, which is challenging with existing computational methods.

In this PhD project, we will make use of cutting edge computational methods, including linear-scaling time-dependent density functional theory (LS-TDDFT), quantum embedding, and machine learning potentials, to drive a step-change in the understanding of these environmental effects. The project will focus on a particular class of materials for quantum technology – that of colour centres in crystalline semiconductors, the most well-known being the nitrogen-vacancy centre in diamond – and the influence of nearby defects and thermal motion on the excited state properties of the system. The project will explore a variety of different colour centres that are emerging contenders for quantum technology applications, providing insight into the fundamental physics of these systems, their robustness against external perturbations, and how best to fabricate them. An important aspect of this work will be comparing results and predictions against experimental data where available; there will also be the opportunity to collaborate with world-leading experimental groups in this area.

In addition to the application of cutting edge computational methods, there will be scope within the project for further developing more powerful computational modelling methods for describing complex systems at a quantum mechanical level, based on quantum embedding. This development work would be done alongside other members of the group.

This project will suit a student with an interest in computational modelling and a background in physics, chemistry, materials science, or related disciplines. An interest in code development, especially for materials modelling software, would be highly beneficial.

Further details, including entry requirements and application processes, can be found at the Departmental website. For informal discussions, please get in touch with Joe (see Contact for details). Formal applications should be made through the main University of Manchester application system, entering the title of the project as shown above where appropriate, and entering ‘Joseph Prentice’ as the relevant supervisor.