ABINIT: First-principles approach to material and nanosystem properties X Gonze, B Amadon, PM Anglade, JM Beuken, F Bottin, P Boulanger, ... Computer Physics Communications 180 (12), 2582-2615, 2009 | 3042 | 2009 |

Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016 | 1420* | 2016 |

Recent developments in the ABINIT software package X Gonze, F Jollet, FA Araujo, D Adams, B Amadon, T Applencourt, ... Computer Physics Communications 205, 106-131, 2016 | 801 | 2016 |

Daubechies wavelets as a basis set for density functional pseudopotential calculations L Genovese, A Neelov, S Goedecker, T Deutsch, SA Ghasemi, A Willand, ... The Journal of chemical physics 129 (1), 2008 | 425 | 2008 |

Efficient solution of Poisson’s equation with free boundary conditions L Genovese, T Deutsch, A Neelov, S Goedecker, G Beylkin The Journal of chemical physics 125 (7), 2006 | 245 | 2006 |

Energy landscape of fullerene materials: A comparison of boron to boron nitride and carbon S De, A Willand, M Amsler, P Pochet, L Genovese Phys. Rev. Lett 106, 225502, 2011 | 195 | 2011 |

Accurate and efficient linear scaling DFT calculations with universal applicability S Mohr, LE Ratcliff, L Genovese, D Caliste, P Boulanger, S Goedecker, ... Physical Chemistry Chemical Physics 17 (47), 31360-31370, 2015 | 158 | 2015 |

Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures L Genovese, M Ospici, T Deutsch, JF Méhaut, A Neelov, S Goedecker The Journal of chemical physics 131 (3), 2009 | 143 | 2009 |

Challenges in large scale quantum mechanical calculations LE Ratcliff, S Mohr, G Huhs, T Deutsch, M Masella, L Genovese Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (1), e1290, 2017 | 141 | 2017 |

Efficient and accurate three-dimensional Poisson solver for surface problems L Genovese, T Deutsch, S Goedecker The Journal of chemical physics 127 (5), 2007 | 141 | 2007 |

Daubechies wavelets for linear scaling density functional theory S Mohr, LE Ratcliff, P Boulanger, L Genovese, D Caliste, T Deutsch, ... The Journal of chemical physics 140 (20), 2014 | 130 | 2014 |

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations A Willand, YO Kvashnin, L Genovese, Á Vázquez-Mayagoitia, AK Deb, ... The Journal of chemical physics 138 (10), 2013 | 116 | 2013 |

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments G Fisicaro, L Genovese, O Andreussi, N Marzari, S Goedecker The Journal of chemical physics 144 (1), 2016 | 112 | 2016 |

Optimized energy landscape exploration using the ab initio based activation-relaxation technique E Machado-Charry, LK Béland, D Caliste, L Genovese, T Deutsch, ... The Journal of chemical physics 135 (3), 2011 | 108 | 2011 |

Daubechies wavelets for high performance electronic structure calculations: The BigDFT project L Genovese, B Videau, M Ospici, T Deutsch, S Goedecker, JF Méhaut Comptes rendus. Mécanique 339 (2-3), 149-164, 2011 | 96 | 2011 |

Soft-sphere continuum solvation in electronic-structure calculations G Fisicaro, L Genovese, O Andreussi, S Mandal, NN Nair, N Marzari, ... Journal of chemical theory and computation 13 (8), 3829-3845, 2017 | 89 | 2017 |

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations LE Ratcliff, W Dawson, G Fisicaro, D Caliste, S Mohr, A Degomme, ... The Journal of chemical physics 152 (19), 2020 | 75 | 2020 |

X-ray magnetic circular dichroism measurements in Ni up to 200 GPa: resistant ferromagnetism R Torchio, YO Kvashnin, S Pascarelli, O Mathon, C Marini, L Genovese, ... Physical Review Letters 107 (23), 237202, 2011 | 67 | 2011 |

Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding HTH Chan, MA Moesser, RK Walters, TR Malla, RM Twidale, T John, ... Chemical science 12 (41), 13686-13703, 2021 | 64 | 2021 |

Structural metastability of endohedral silicon fullerenes A Willand, M Gramzow, S Alireza Ghasemi, L Genovese, T Deutsch, ... Physical Review B—Condensed Matter and Materials Physics 81 (20), 201405, 2010 | 52 | 2010 |