86 citations · 676 across the 23 of their papers we have counts for
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Calculating optical absorption spectra for large systems using linear-scaling density-functional theory
Laura E. Ratcliff, Nicholas D. M. Hine, Peter D. Haynes
A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of locali…
Fermi level pinning can determine polarity in semiconductor nanorods
Philip W. Avraam, Nicholas D. M. Hine, Paul Tangney +1
First-principles calculations of polar semiconductor nanorods reveal that their dipole moments are strongly influenced by Fermi level pinning. The Fermi level for an isolated nanor…
Electrostatic Interactions in Finite Systems treated with Periodic Boundary Conditions: Application to Linear-Scaling Density Functional Theory
N. D. M. Hine, J. Dziedzic, P. D. Haynes +1
We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within Density Functional The…
Factors influencing the distribution of charge in polar nanocrystals
Philip W. Avraam, Nicholas D. M. Hine, Paul Tangney +1
We perform first-principles calculations of wurtzite GaAs nanorods to explore the factors determining charge distributions in polar nanostructures. We show that both the direction…
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…