Accurate prediction of the electronic structure of quantum materials

Project description

The electronic band structure of a material is central to understanding its conductivity, magnetic properties, and even some of its optical and thermal properties. Density functional theory (DFT) is a powerful tool that we can now easily use to determine the electronic properties of a crystal from the knowledge of the volume distribution of its electrons. However, much higher accuracy in pinpointing electronic energy levels is still needed for the successful discovery and design of quantum materials. This project therefore aims to carry out a systematic study of the accuracy of different theoretical electronic structure calculation approaches, benchmarked against photoemission spectroscopy data.

Co-supervisors

Dr Darryl Jones and Prof Sarah Harmer

Assumed knowledge

Solid-state physics, Quantum mechanics

Supervisors research focus

Condensed-matter theory, High-performance computing

Note: You need to register interest in projects from different supervisors (not a number of projects with the one supervisor).
You must also contact each supervisor directly to discuss both the project details and your suitability to undertake the project.