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We present calculations of formation energies of defects in an ionic solid (Al(2)O(3)) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to… (More)

A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Recent work questioning the applicability of Kohn-Sham density-functional theory to proteins and large water clusters (Rudberg 2012 J. Phys.: Condens. Matter 24 072202) has… (More)

- Nicholas D M Hine, Arash A Mostofi, Peter D Haynes
- 2010

We present recent improvements to the ONETEP code. ONETEP is an ab initio electronic structure package for total energy calculations within density-functional theory. Its main distinguishing features are true 'linear scaling', in that the total computational effort scales only linearly with system size, and 'plane-wave' accuracy, in that the convergence of… (More)

- Nicholas D M Hine, Mark Robinson, Peter D Haynes, Chris-Kriton Skylaris, Mike C Payne, Arash A Mostofi
- 2011

Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localized orbitals in real space, rather than the delocalized eigenstates of conventional approaches. In local-orbital methods, relative to conventional DFT, desirable properties can be lost to some extent, such as the translational invariance of the total… (More)

We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the… (More)

- Philip W Avraam, Nicholas D M Hine, Paul Tangney, Peter D Haynes
- 2012

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 nanorod is found to coincide with a significant density of electronic surface states at the end surfaces, which are either mid-gap states or band-edge states. These states pin the… (More)

We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids any explicit reference to canonical representations of either occupied or virtual Kohn-Sham states and thus achieves… (More)

- Laura E Ratcliff, Nicholas D M Hine, Peter D Haynes
- 2011

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 localized orbitals to accurately represent unoccupied Kohn-Sham states. Three different schemes are compared and the most promising of these, based on the use of a projection operator,… (More)

- Niccolò R C Corsini, Andrea Greco, Nicholas D M Hine, Carla Molteni, Peter D Haynes
- The Journal of chemical physics
- 2013

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F.… (More)