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.
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