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
3699 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
2986 2009 A brief introduction to the ABINIT software package X Gonze
Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 558-562, 2005
2024 * 2005 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
1368 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
1291 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
821 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
741 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
546 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
529 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—Condensed Matter and Materials Physics 77 (16), 165107, 2008
431 2008 First-principle studies of the lattice dynamics of crystals, and related properties X Gonze, GM Rignanese, R Caracas
Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 458-472, 2005
351 2005 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
241 2020 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
225 2014 Electronic structure of carbon nanocones JC Charlier, GM Rignanese
Physical Review Letters 86 (26), 5970, 2001
216 2001 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
211 2015 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
196 2017 Nitrogen Incorporation at Interfaces: Relation between N Core-Level Shifts and Microscopic Structure GM Rignanese, A Pasquarello, JC Charlier, X Gonze, R Car
Physical review letters 79 (25), 5174, 1997
184 1997 Band Offsets at the Interface from Many-Body Perturbation Theory R Shaltaf, GM Rignanese, X Gonze, F Giustino, A Pasquarello
Physical review letters 100 (18), 186401, 2008
183 2008 First-principles molecular-dynamics study of the (0001) surface GM Rignanese, A De Vita, JC Charlier, X Gonze, R Car
Physical Review B 61 (19), 13250, 2000
178 2000 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
177 2018