PEOPLE

Research Summary:

Computer simulation of solids and liquids on the atomic scale, using a variety of techniques, including density functional theory, quantum Monte Carlo, quantum chemistry, and molecular dynamics. Application of these simulation techniques to study a variety of scientific problems, including materials under extreme conditions (particularly the physics and chemistry of the Earth's core), the adsorption, desorption and reactions of molecules on surfaces, and the structure and energetics of nanostructures on semiconductor surfaces. With Dr. D. Bowler: Development of the Conquest computer code for performing linear-scaling electronic-structure calculations on systems of many thousands of atoms. With Prof. D. Alfe: Accurate calculation of surface formation energies and molecular adsorption energies using quantum Monte Carlo and quantum chemistry techniques. Development of novel techniques for calculating the thermodynamic properties and absolute desorption rates of molecules on surfaces. With Prof. D. Alfe: The melting and other thermodynamic properties of transition metals at megabar pressures.

Keywords:

Earth's Core, Hydrogen Storage, Graphitic Materials, Magnesium Oxide, Adsorption, Diffusion, Melting Properties, Molecular Adsorption, Surface Adsorption, Extreme Conditions, Oxide Surfaces, Grand Canonical Monte Carlo, Linear-Scaling DFT, Monte Carlo Techniques, Order-N DFT, Parallel Tempering, Petascale Computing, Quantum Monte Carlo, Extreme Conditions, Oxide Surfaces

Group: