PhD project: Density functional theory

Project description

Density functional theory is the established theoretical method to describe materials properties. In the computer there are no practical limits to the pressures and temperatures which can be calculated. So simulation can predict the properties of materials under extreme conditions, either guiding experimentalists to find new materials, or calculating properties on materials which may be difficult to measure experimentally. Typical applications have involved calculating crystal structures, dynamical properties (lattice and molecular dynamics) and phase transitions. With the latest supercomputers, such as the national ARCHER facility at EPCC, it is now becoming possible to calculate melting lines and the structure of a melt. Projects in this area can be either purely computational, or combined theory-experiment in one of the areas listed elsewhere in CSEC.

We have a sizable group here now working on DFT-related projects, so there are lots of opportunities, including metals and high pressure phase transitions at currently achievable pressures in the lab, heroic terapascal type pressures, phonon and thermoelectric materials and  earth and planetary materials.  We all have other interests and there's a lot of overlap.

Project supervisors

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