Introducing ONETEP: Linear-scaling density functional simulations on parallel computers CK Skylaris, PD Haynes, AA Mostofi, MC Payne The Journal of chemical physics 122 (8), 084119, 2005 | 572 | 2005 |

Nonorthogonal generalized Wannier function pseudopotential plane-wave method CK Skylaris, AA Mostofi, PD Haynes, O Diéguez, MC Payne Physical Review B 66 (3), 035119, 2002 | 189 | 2002 |

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP NDM Hine, PD Haynes, AA Mostofi, CK Skylaris, MC Payne Computer Physics Communications 180 (7), 1041-1053, 2009 | 147 | 2009 |

Preconditioned iterative minimization for linear-scaling electronic structure calculations AA Mostofi, PD Haynes, CK Skylaris, MC Payne The Journal of chemical physics 119 (17), 8842-8848, 2003 | 139 | 2003 |

Cellular uptake mechanisms of functionalised multi-walled carbon nanotubes by 3D electron tomography imaging KT Al-Jamal, H Nerl, KH Müller, H Ali-Boucetta, S Li, PD Haynes, ... Nanoscale 3 (6), 2627-2635, 2011 | 111 | 2011 |

Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals NDM Hine, M Robinson, PD Haynes, CK Skylaris, MC Payne, AA Mostofi Physical Review B 83 (19), 195102, 2011 | 97 | 2011 |

Are the structures of twist grain boundaries in silicon ordered at 0 K? S Von Alfthan, PD Haynes, K Kaski, AP Sutton Physical review letters 96 (5), 055505, 2006 | 92 | 2006 |

Total-energy calculations on a real space grid with localized functions and a plane-wave basis AA Mostofi, CK Skylaris, PD Haynes, MC Payne Computer physics communications 147 (3), 788-802, 2002 | 81 | 2002 |

Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory NDM Hine, J Dziedzic, PD Haynes, CK Skylaris The Journal of chemical physics 135 (20), 204103, 2011 | 74 | 2011 |

ONETEP: linear‐scaling density‐functional theory with local orbitals and plane waves PD Haynes, CK Skylaris, AA Mostofi, MC Payne physica status solidi (b) 243 (11), 2489-2499, 2006 | 73 | 2006 |

Calculating optical absorption spectra for large systems using linear-scaling density functional theory LE Ratcliff, NDM Hine, PD Haynes Physical Review B 84 (16), 165131, 2011 | 68 | 2011 |

Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ PD Haynes, CK Skylaris, AA Mostofi, MC Payne Chemical physics letters 422 (4-6), 345-349, 2006 | 63 | 2006 |

Using ONETEP for accurate and efficient density functional calculations CK Skylaris, PD Haynes, AA Mostofi, MC Payne Journal of Physics: Condensed Matter 17 (37), 5757, 2005 | 62 | 2005 |

Corrected penalty-functional method for linear-scaling calculations within density-functional theory PD Haynes, MC Payne Physical Review B 59 (19), 12173, 1999 | 62 | 1999 |

Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules G Lever, DJ Cole, NDM Hine, PD Haynes, MC Payne Journal of Physics: Condensed Matter 25 (15), 152101, 2013 | 61 | 2013 |

Linear-scaling time-dependent density-functional theory in the linear response formalism TJ Zuehlsdorff, NDM Hine, JS Spencer, NM Harrison, DJ Riley, ... The Journal of chemical physics 139 (6), 064104, 2013 | 60 | 2013 |

Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon CK Skylaris, PD Haynes The Journal of chemical physics 127 (16), 164712, 2007 | 60 | 2007 |

Implementation of linear‐scaling plane wave density functional theory on parallel computers CK Skylaris, PD Haynes, AA Mostofi, MC Payne physica status solidi (b) 243 (5), 973-988, 2006 | 58 | 2006 |

Structural Relaxations in Electronically Excited Poly (p a r a-phenylene) E Artacho, M Rohlfing, M Côté, PD Haynes, RJ Needs, C Molteni Physical review letters 93 (11), 116401, 2004 | 56 | 2004 |

Toward ab initio optical spectroscopy of the Fenna–Matthews–Olson complex DJ Cole, AW Chin, NDM Hine, PD Haynes, MC Payne The journal of physical chemistry letters 4 (24), 4206-4212, 2013 | 54 | 2013 |