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
3726 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
3038 2009 A brief introduction to the ABINIT software package X Gonze
Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 558-562, 2005
1590 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
1408 * 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
1259 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
798 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
728 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
538 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
487 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 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
221 2020 Electronic structure of carbon nanocones JC Charlier, GM Rignanese
Physical Review Letters 86 (26), 5970, 2001
216 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
210 2014 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
203 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
185 2017 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
181 2008 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
179 1997 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 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
170 2003 First-principles investigation of high- dielectrics: Comparison between the silicates and oxides of hafnium and zirconium GM Rignanese, X Gonze, G Jun, K Cho, A Pasquarello
Physical review B 69 (18), 184301, 2004
169 2004