Theory of materials under extreme conditions

Many complex phenomena can only be understood on the basis of a quantum mechanical description of atomic interactions involving many electrons. My work involves the use of computer simulations and quantum mechanics calculations to study electronic, structural and dynamic properties of condensed matter systems arising from such interactions. When materials are compressed, increased electron-electron and electron-ion interactions can give raise to dramatic and often counterintuitive electronic and structural transitions. A goal of my research program is to predict such transitions and to provide explanation for the physical mechanism driving their occurrence. I am particularly interested in fundamental systems such as liquids and solids of the elements of group I of the periodic table, where we have discovered exotic liquid transitions and anomalous melting behaviour. Our findings are also relevant to planetary science and have helped to produce a new model for the structure of Jupiter.Another area of interest is the study of molecular crystals, which transform to polymeric covalently bonded solids under pressure. Such materials can be used for energy storage if they are found to exhibit metastability at low pressure. We investigate the stability of polymeric solids in different chemical environments, near surfaces, and in the form of nano-clusters.My research program also includes development of analytical and quantum simulation methods. An area of immediate interests is the computation of diffusion of impurities in solids, which will be achieved by a combination of density functional theory calculations and a lattice gas model.