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
3773 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
3071 2009 A brief introduction to the ABINIT software package X Gonze
Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 558-562, 2005
2057 * 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
1642 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
1409 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
876 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
770 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
639 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
591 2015 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 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
356 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
286 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
235 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 Electronic structure of carbon nanocones JC Charlier, GM Rignanese
Physical Review Letters 86 (26), 5970, 2001
221 2001 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
220 2017 Nitrogen Incorporation at GM Rignanese, A Pasquarello, JC Charlier, X Gonze, R Car
Physical review letters 79 (25), 5174, 1997
200 1997 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
192 2018 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
190 2021 Band Offsets at the R Shaltaf, GM Rignanese, X Gonze, F Giustino, A Pasquarello
Physical review letters 100 (18), 186401, 2008
189 2008 
Xavier GonzeProfessor of Computational Material Science (UCLouvain, Belgium)Подтвержден адрес электронной почты в домене uclouvain.be
