The group, headed by Prof. R. Jones, specialises in first-principles investigations of clusters and supercells of atoms. The structural, electrical, optical and mechanical properties of molecules and solids are calculated using spin-polarised self-consistent local density functional pseudopotential techniques (the AIMPRO code). Calculations are carried out on very large atomic systems containing up to 800 atoms.
Applications range from studying macro-molecules and nanocrystals to the simulation of bulk materials. Many applications deal with the properties of defects in semiconductors and insulators and a hallmark of our approach is a close collaboration with experimental and theoretical groups throughout the world.
|Current group members
Latest publications, older publications
Collaborative and associated groups
Membership of networks
|AIMPRO Peripherals and Info list (restricted access)
|Local group seminars