Search

Results 1-10 of 32
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
10-Apr-2017First-principles multiscale modelling of charged adsorbates on doped grapheneCorsetti, F; Mostofi, AA; Lischner, JL
27-Jun-2011Subspace representations in ab initio methods for strongly correlated systemsO'Regan, DD; Payne, MC; Mostofi, AA
1-Jun-2011Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructuresShelley, M; Mostofi, AA
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-Jan-2006ONETEP: linear-scaling density-functional theory with plane-wavesHaynes, PD; Mostofi, AA; Skylaris, CK; Payne, MC
14-Sep-2009A converse approach to the calculation of NMR shielding tensorsThonhauser, T; Ceresoli, D; Mostofi, AA; Marzari, N; Resta, R, et al
23-Jul-2008Density kernel optimization in the ONETEP codeHaynes, PD; Skylaris, CK; Mostofi, AA; Payne, MC
1-May-2008wannier90: A tool for obtaining maximally-localised Wannier functionsMostofi, AA; Yates, JR; Lee, Y-S; Souza, I; Vanderbilt, D, et al
1-Nov-2003Preconditioned iterative minimization for linear-scaling electronic structure calculationsMostofi, AA; Haynes, PD; Skylaris, CK; Payne, MC