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Publication DateTitleAuthor(s)
25-Jan-2016The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory studyPoli, E; Elliott, JD; Ratcliff, LE; Andrinopoulos, L; Dziedzic, J, et al
2-May-2011Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitalsHine, NDM; Robinson, M; Haynes, PD; Skylaris, C-K; Payne, MC, et al
1-May-1997Localised spherical-wave basis set for O(N) total-energy pseudopotential calculationsHaynes, PD; Payne, MC
1-Jan-2006ONETEP: linear-scaling density-functional theory with plane-wavesHaynes, PD; Mostofi, AA; Skylaris, CK; Payne, MC
5-Aug-2016Single-electron induced surface plasmons on a topological nanoparticleSiroki, G; Lee, DKK; Haynes, PD; Giannini, V
23-Jul-2008Density kernel optimization in the ONETEP codeHaynes, PD; Skylaris, CK; Mostofi, AA; Payne, MC
1-Nov-2003Preconditioned iterative minimization for linear-scaling electronic structure calculationsMostofi, AA; Haynes, PD; Skylaris, CK; Payne, MC
10-May-2006Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situHaynes, PD; Skylaris, CK; Mostofi, AA; Payne, MC
21-Sep-2010Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebraHine, NDM; Haynes, PD; Mostofi, AA; Payne, MC
27-Oct-2011Calculating optical absorption spectra for large systems using linear-scaling density functional theoryRatcliff, LE; Hine, NDM; Haynes, PD