Theory and Simulation of Materials

Theory and simulation of materials play a major role in science and engineering projects and our work underpins research across the Department of Materials, providing insight into properties and processes.

We simulate materials ranging in size from the atomic to the macroscopic, staying front-of-field by continuously developing new methods and software.

Our world-class methods place us at the forefront of Theory and Simulation research across a wide range of applications, including sustainable technologies and fuels and thermoelectrics.

Our research explores:

• Materials for solar cells and perovskite devices 
• Materials for sustainable fuels
• Electronic and optical properties of 2D materials
• Twisted 2D heterostructures, adsorbates, defects and interfaces in materials
• Batteries
• Controlling the behaviour of soft matter systems
• Thermoelectrics
• Solid-state lighting
• Materials for Quantum Technologies