| 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 | 3045 | 2009 |
| The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table MJ Van Setten, M Giantomassi, E Bousquet, MJ Verstraete, DR Hamann, ... Computer Physics Communications 226, 39-54, 2018 | 1544 | 2018 |
| 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 | 1364 | 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 | 863 | 2016 |
| The ABINIT project: Impact, environment and recent developments X Gonze, B Amadon, G Antonius, F Arnardi, L Baguet, JM Beuken, ... Computer Physics Communications 248, 107042, 2020 | 608 | 2020 |
| ABINIT: Overview and focus on selected capabilities AH Romero, DC Allan, B Amadon, G Antonius, T Applencourt, L Baguet, ... The Journal of chemical physics 152 (12), 2020 | 270 | 2020 |
| High-throughput density-functional perturbation theory phonons for inorganic materials G Petretto, S Dwaraknath, H PC Miranda, D Winston, M Giantomassi, ... Scientific data 5 (1), 1-12, 2018 | 187 | 2018 |
| band gap of ZnO: Effects of plasmon-pole models M Stankovski, G Antonius, D Waroquiers, A Miglio, H Dixit, K Sankaran, ... Physical Review B—Condensed Matter and Materials Physics 84 (24), 241201, 2011 | 131 | 2011 |
| Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory D Waroquiers, A Lherbier, A Miglio, M Stankovski, S Poncé, MJT Oliveira, ... Physical Review B—Condensed Matter and Materials Physics 87 (7), 075121, 2013 | 99 | 2013 |
| OPTIMADE, an API for exchanging materials data CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ... Scientific data 8 (1), 217, 2021 | 96 | 2021 |
| Electron-phonon beyond Fr\" ohlich: dynamical quadrupoles in polar and covalent solids G Brunin, HPC Miranda, M Giantomassi, M Royo, M Stengel, ... Phys. Rev. Lett. 125 (13), 136601, 2020 | 93 | 2020 |
| Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap A Miglio, V Brousseau-Couture, E Godbout, G Antonius, YH Chan, ... npj Computational Materials 6 (1), 167, 2020 | 90 | 2020 |
| Electronic properties of interfaces and defects from many‐body perturbation theory: Recent developments and applications M Giantomassi, M Stankovski, R Shaltaf, M Grüning, F Bruneval, P Rinke, ... physica status solidi (b) 248 (2), 275-289, 2011 | 89 | 2011 |
| Electron-phonon interaction in graphite intercalation compounds L Boeri, GB Bachelet, M Giantomassi, OK Andersen Physical Review B—Condensed Matter and Materials Physics 76 (6), 064510, 2007 | 84 | 2007 |
| Automation methodologies and large-scale validation for : Towards high-throughput calculations MJ Van Setten, M Giantomassi, X Gonze, GM Rignanese, G Hautier Physical Review B 96 (15), 155207, 2017 | 77 | 2017 |
| Understanding thermal quenching of photoluminescence in oxynitride phosphors from first principles S Poncé, Y Jia, M Giantomassi, M Mikami, X Gonze The Journal of Physical Chemistry C 120 (7), 4040-4047, 2016 | 72 | 2016 |
| Electrons and phonons in the ternary alloy as a function of composition M Giantomassi, L Boeri, GB Bachelet Physical Review B—Condensed Matter and Materials Physics 72 (22), 224512, 2005 | 69 | 2005 |
| Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles G Brunin, HPC Miranda, M Giantomassi, M Royo, M Stengel, ... Physical Review B 102 (9), 094308, 2020 | 68 | 2020 |
| L. Paula o, CJ Pickard, W. Poelmans, MIJ Probert, K. Refson, M. Richter, G K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... M. Rignanese, S. Saha, M. Sche ler, M. Schlipf, K. Schwarz, S. Sharma, F …, 2016 | 63 | 2016 |
| First-principles study of excitonic effects in Raman intensities Y Gillet, M Giantomassi, X Gonze Physical Review B—Condensed Matter and Materials Physics 88 (9), 094305, 2013 | 53 | 2013 |
Xavier GonzeProfessor of Computational Material Science (UCLouvain, Belgium)Verified email at uclouvain.be
