Stewart Clark

s.j.clark@durham.ac.uk

Project Participant
Research interests:-
  • Programming and implementing first principle andempirical computer simulations for solid state, liquid and molecularsystems.
  • Investigating effects of pressure of the structural andvibrational properties of groups IV and I-VII, III-V semiconductorsusing first principle methods and various experimental techniques suchas x-ray diffraction and Raman scattering.
  • Computational high pressure studies of the elastic properties onimportant Earth minerals and prediction of sound velocities in thelower mantle.
  • Computer simulations of structural and vibrational propertiesmetastable and defect states in silicon.
  • Breakdown of rigid layer phonon modes in layered semiconductorsand molecular crystals investigated by both theoretical andexperimental methods.
  • Development of new techniques to calculate excited electronicstates, specifically in semiconductors.
  • First principles quantum molecular dynamics simulations ofmolecular crystals and the effects of pressure on structure andvibrations.
  • Large scale computer simulations of liquid crystal molecules andliquid crystal fragments with a view to study their conformations.
  • Calculating polarisabilities of organic molecules andinter-molecular potentials to use in classical molecular dynamicssimulations.

Selected Publications