School of Mathematics and Physics
Queen’s University Belfast
Belfast BT7 1NN
Room LG.028 Main Physics
+44 (0)28 9097 1411
1. Transport in nanostructures
We are interested in how electrons flow through the thinnest possible wires in nature, just a few atoms, or even just one atom, across. Curious effects can take place under these conditions as a result of the quantum nature of electrons and of the enormous current densities that these systems can sustain.
2. Correlated electron-nuclear dynamics
Here our interest is in how electrons and nuclei interact under extreme departures from equilibrium. Curious problems arise with ‘intuitive’ approaches, such as Ehrenfest dynamics, requiring sometimes difficult extensions to capture the relevant physics. Also interestingly though, naive expectations do capture remarkable effects such as the ability of electron flow to drive the atomic-scale analogue of the waterwheel.
The interest here is in the fundamentals of time-dependent density-functional theory and, in particular, in pitfalls in the theorems it relies on. One example is the manifestly non Taylor-expandable character of time-dependent particle densities in quantum mechanics.
Publications"Multiple-probe electronic open boundaries with bad contacts"
"Efficient electron open boundaries for simulating electrochemical cells"
"Inelastic electron injection in a water chain"
"Non-conservative forces in bulk systems"
"Efficient simulations with electronic open boundaries"
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