Mineral and Geo Physics

Density functional theory (DFT) calculations have been widely used in many areas of the geosciences for the last 15 years. Arguably the most successful application of these methods has been when they are used to understand the properties of minerals and melts in the Earth's interior. This is simply because the temperatures and pressures of the Earth’s mantle and core (up to ~6000 K and 360GPa) are so extreme that experiments under these conditions are very difficult. DFT calculations have been used to provide invaluable estimates of physical parameters that are fundamental to understanding the dynamics and evolution of the Earth. In particular, DFT calculations have helped provide estimates of the mineralogy and chemistry of the Earth's core, the high-temperature and pressure elasticity of the stable crystal phases in the mantle, the effect of defects on physical properties of mantle minerals, and have many other applications in mineral physics.

Website No website
Contact j.brodholt@ucl.ac.uk
Consortium Head Prof. John Brodholt
ARCHER CSE Consortium Contact Dr Mark Filipiak

Software Development

Below are a list of eCSE projects (ongoing and completed) involving consortium members, or codes which are used by the consortium:

  • eCSE06-6 PI: Mr Iain A Bethune CP2K - scalable Density Functional Theory (12 months)
  • eCSE08-9 PI: Lev Kantorovich CP2K --- Electron Transport based on Non-Equilibrium-Green‰Ûªs-Functions Method (12 months)