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
3808 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
3148 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
1671 2018 A brief introduction to the ABINIT software package X Gonze
Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 558-562, 2005
1641 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
1414 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
878 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
703 2013 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
646 2020 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
606 2015 V. peybroeck, JM Wills, JR Yates, GX Zhang, S. Cottenier K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351, 1415-1423, 2016
451 2016 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
448 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
289 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
236 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
226 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
221 2017 Electronic structure of carbon nanocones JC Charlier, GM Rignanese
Physical Review Letters 86 (26), 5970, 2001
220 2001 Nitrogen Incorporation at GM Rignanese, A Pasquarello, JC Charlier, X Gonze, R Car
Physical review letters 79 (25), 5174, 1997
204 1997 Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization G Wan, JW Freeland, J Kloppenburg, G Petretto, JN Nelson, DY Kuo, ...
Science advances 7 (2), eabc7323, 2021
195 2021 Band Offsets at the R Shaltaf, GM Rignanese, X Gonze, F Giustino, A Pasquarello
Physical review letters 100 (18), 186401, 2008
193 2008 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
191 2018 
Xavier GonzeProfessor of Computational Material Science (UCLouvain, Belgium)Email được xác minh tại uclouvain.be