THOMAS YOUNG CENTRE
THE LONDON CENTRE FOR THE THEORY & SIMULATION OF MATERIALS & MOLECULES
Department: Physics
Position: Permanent staff
Email: wmc.foulkes@imperial.ac.uk

Institution: Imperial College
Phone: +44 (0)20 7594 7607
Website: Website

See Professor Foulkes' Research Highlights here:
New phenomena emerge in quantumclassical simulations of heavy ion channelling
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 manyelectron systems can be found by solving the manyelectron 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 densityfunctional theory and tightbinding methods, which are less accurate but more flexible. Recent work has included: studies of the metalinsulator transition in hydrogen at high pressure; a mathematical derivation of the most general Hubbardlike Hamiltonian allowed by symmetry; the development of the density matrix quantum Monte Carlo (QMC) method for simulating systems of interacting electrons at high temperature; the use of density matrix QMC to construct the first accurate local density approximation for the warm dense electron gas; and densityfunctionalbased studies of grain boundaries in alumina. Current projects include an investigation of the use of capacitors for energy storage and an attempt to find ways of simulating and understanding the spinorbitinduced coupling between magnetic moments and atomic positions that leads to the Einsteinde Haas effect.
Fusion Materials, Nuclear Materials, Alumina, Magnetic Materials, Transition Metals, Channelling, Defects In Solids, Grain Boundaries, Heat Conduction, High Pressure, NonAdiabatic Processes, Planetary Interiors, Planetary Materials, Point Defects, Extreme Conditions, Radiation Damage, Correlated ElectronIon Dyn, CASINO, ExchangeCorrelation Func, Massively Parallel Computing, Monte Carlo Techniques, Quantum Monte Carlo, TDDFT, TightBinding Methods, Radiation Damage