qualifications: BSc, PhD, MInstP, CPhys
Programming and implementing first principle and empirical computer simulations for solid state, liquid and molecular systems. Investigating effects of pressure of the structural and vibrational properties of groups IV and I-VII, III-V semiconductors using first principle methods and various experimental techniques such as x-ray diffraction and Raman scattering.
Computational high pressure studies of the elastic properties on important Earth minerals and prediction of sound velocities in the lower mantle. Computer simulations of structural and vibrational properties metastable and defect states in silicon. Breakdown of rigid layer phonon modes in layered semiconductors and molecular crystals investigated by both theoretical and experimental methods. Development of new techniques to calculate excited electronic states, specifically in semiconductors. First principles quantum molecular dynamics simulations of molecular crystals and the effects of pressure on structure and vibrations. Large scale computer simulations of liquid crystal molecules and liquid crystal fragments with a view to study their conformations. Calculating polarisabilities of organic molecules and inter-molecular potentials to use in classical molecular dynamics simulations.
publications: Departmental list 19952005