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), 2005 | 666 | 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 | 213 | 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 | 160 | 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 | 157 | 2003 |

The ONETEP linear-scaling density functional theory program JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ... The Journal of chemical physics 152 (17), 2020 | 142 | 2020 |

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 | 139 | 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 | 121 | 2006 |

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 | 109 | 2011 |

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), 2011 | 94 | 2011 |

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 | 86 | 2002 |

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 | 81 | 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), 2013 | 78 | 2013 |

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 | 78 | 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 | 76 | 2011 |

Solvent effects on electronic excitations of an organic chromophore TJ Zuehlsdorff, PD Haynes, F Hanke, MC Payne, NDM Hine Journal of Chemical Theory and Computation 12 (4), 1853-1861, 2016 | 73 | 2016 |

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red TJ Zuehlsdorff, PD Haynes, MC Payne, NDM Hine The Journal of Chemical Physics 146 (12), 2017 | 71 | 2017 |

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 | 71 | 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 | 67 | 2005 |

Corrected penalty-functional method for linear-scaling calculations within density-functional theory PD Haynes, MC Payne Physical Review B 59 (19), 12173, 1999 | 67 | 1999 |

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 | 65 | 2013 |