First-principles computation of material properties: the ABINIT software project X Gonze, JM Beuken, R Caracas, F Detraux, M Fuchs, GM Rignanese, ...
Computational Materials Science 25 (3), 478-492, 2002
3633 2002 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
2926 2009 A brief introduction to the ABINIT software package X Gonze
Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 558-562, 2005
1558 * 2005 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
1304 * 2016 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
1085 2018 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
764 2016 Identification and design principles of low hole effective mass p -type transparent conducting oxides G Hautier, A Miglio, G Ceder, GM Rignanese, X Gonze
Nature communications 4 (1), 2292, 2013
634 2013 FireWorks: a dynamic workflow system designed for high‐throughput applications A Jain, SP Ong, W Chen, B Medasani, X Qu, M Kocher, M Brafman, ...
Concurrency and Computation: Practice and Experience 27 (17), 5037-5059, 2015
501 2015 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
426 2020 Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides DI Bilc, R Orlando, R Shaltaf, GM Rignanese, J Íñiguez, P Ghosez
Physical Review B 77 (16), 165107, 2008
426 2008 Electronic structure of carbon nanocones JC Charlier, GM Rignanese
Physical Review Letters 86 (26), 5970, 2001
212 2001 Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations L He, F Liu, G Hautier, MJT Oliveira, MAL Marques, FD Vila, JJ Rehr, ...
Physical Review B 89 (6), 064305, 2014
205 2014 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
194 2020 Low-dimensional transport and large thermoelectric power factors in bulk semiconductors by band engineering of highly directional electronic states DI Bilc, G Hautier, D Waroquiers, GM Rignanese, P Ghosez
Physical review letters 114 (13), 136601, 2015
190 2015 Band Offsets at the R Shaltaf, GM Rignanese, X Gonze, F Giustino, A Pasquarello
Physical review letters 100 (18), 186401, 2008
180 2008 Room temperature Peierls distortion in small diameter nanotubes D Connétable, GM Rignanese, JC Charlier, X Blase
Physical review letters 94 (1), 015503, 2005
169 2005 Superconductivity in Doped s p 3 Semiconductors: The Case of the Clathrates D Connétable, V Timoshevskii, B Masenelli, J Beille, J Marcus, B Barbara, ...
Physical review letters 91 (24), 247001, 2003
169 2003 First-principles molecular-dynamics study of the (0001) GM Rignanese, A De Vita, JC Charlier, X Gonze, R Car
Physical Review B 61 (19), 13250, 2000
169 2000 First-principles investigation of high- GM Rignanese, X Gonze, G Jun, K Cho, A Pasquarello
Physical Review B 69 (18), 184301, 2004
168 2004 An ab initio electronic transport database for inorganic materials F Ricci, W Chen, U Aydemir, GJ Snyder, GM Rignanese, A Jain, G Hautier
Scientific data 4 (1), 1-13, 2017
167 2017 
Xavier GonzeProfessor of Computational Material Science (UCLouvain, Belgium)Adresse e-mail validée de uclouvain.be
