PEOPLE

Research Summary:

Chemical bonds in solids are built using electrons, which are highly quantum mechanical and act more like waves than particles. Understanding and simulating bonding in solids requires the use of quantum theory. In principle, the QM properties of many-electron systems can be found by solving the many-electron Schrodinger equation, but in practice this is possible only for atoms and small molecules. In solids, the best one can do is adopt a statistical approach such as quantum Monte Carlo (QMC). Using large parallel computers, it is now possible to simulate systems of a few thousand interacting electrons, which is enough to calculate the properties of real solids with remarkable accuracy. Accurate though QMC may be, many properties of materials involve groups of atoms too large to be tackled that way. In such cases, or when high accuracy is unnecessary, we also use density-functional theory and tight-binding methods, which are less accurate but more flexible. Recent work has including studies of surfaces, of the influence of electron-electron interactions on the metal-insulator transition, of point defect equilibria in alumina, and of the electronic stopping of fast ions moving through solids.

Keywords:

Fuel Cells, Alumina, Channelling, Defects In Solids, Dislocations, Grain Boundaries, Non-Adiabatic Processes, Surfaces, Radiation Damage, Semiconductors, CASINO, De Broglie Bohm Theory, Exchange-Correlation Func, Quantum Monte Carlo, Radiation Damage, Semiconductors

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