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Maximally localized Wannier functions: Theory and applications
Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates +2
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier function…
Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures
Matthew Shelley, Arash A. Mostofi
We calculate the thermoelectric figure of merit, zT=S^2GT/(κ_l+κ_e), for p-type Si nanowires with axial Ge heterostructures using a combination of first-principles density-function…
Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals
N. D. M. Hine, M. Robinson, P. D. Haynes +3
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conve…