| 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 | 2528 | 2009 |
| Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), 2016 | 753* | 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 | 493 | 2016 |
| Daubechies wavelets as a basis set for density functional pseudopotential calculations L Genovese, A Neelov, S Goedecker, T Deutsch, SA Ghasemi, A Willand, ... The Journal of chemical physics 129 (1), 014109, 2008 | 373 | 2008 |
| Crystal structure of cold compressed graphite M Amsler, JA Flores-Livas, L Lehtovaara, F Balima, SA Ghasemi, ... Physical review letters 108 (6), 065501, 2012 | 291 | 2012 |
| Daubechies wavelets for linear scaling density functional theory S Mohr, LE Ratcliff, P Boulanger, L Genovese, D Caliste, T Deutsch, ... The Journal of chemical physics 140 (20), 204110, 2014 | 103 | 2014 |
| Optimized energy landscape exploration using the ab initio based activation-relaxation technique E Machado-Charry, LK Béland, D Caliste, L Genovese, T Deutsch, ... The Journal of chemical physics 135 (3), 034102, 2011 | 88 | 2011 |
| Accurate and efficient linear scaling DFT calculations with universal applicability S Mohr, LE Ratcliff, L Genovese, D Caliste, P Boulanger, S Goedecker, ... Physical Chemistry Chemical Physics 17 (47), 31360-31370, 2015 | 84 | 2015 |
| M. oliveira, G. Onida, Y. Pouillon, T. Rangel, G X Gonze, B Amadon, PM Anglade, JM Beuken, F Bottin, P Boulanger, ... M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. Verstaete, G. Zerah, J …, 2009 | 73 | 2009 |
| Impact of isovalent doping on the trapping of vacancy and interstitial related defects in Si EN Sgourou, D Timerkaeva, CA Londos, D Aliprantis, A Chroneos, ... Journal of Applied Physics 113 (11), 113506, 2013 | 64 | 2013 |
| Vacancy-assisted diffusion in silicon: A three-temperature-regime model D Caliste, P Pochet Physical review letters 97 (13), 135901, 2006 | 56 | 2006 |
| Phase diagram, structure, and magnetic properties of the Ge-Mn system: A first-principles study E Arras, D Caliste, T Deutsch, F Lançon, P Pochet Physical Review B 83 (17), 174103, 2011 | 53 | 2011 |
| Low-energy boron fullerenes: Role of disorder and potential synthesis pathways P Pochet, L Genovese, S De, S Goedecker, D Caliste, SA Ghasemi, K Bao, ... Physical Review B 83 (8), 081403, 2011 | 39 | 2011 |
| Germanium diffusion mechanisms in silicon from first principles D Caliste, P Pochet, T Deutsch, F Lançon Physical Review B 75 (12), 125203, 2007 | 39 | 2007 |
| First-principles prediction of stable SiC cage structures and their synthesis pathways P Pochet, L Genovese, D Caliste, I Rousseau, S Goedecker, T Deutsch Physical Review B 82 (3), 035431, 2010 | 38 | 2010 |
| Toward the III–V/Si co-integration by controlling the biatomic steps on hydrogenated Si (001) M Martin, D Caliste, R Cipro, R Alcotte, J Moeyaert, S David, F Bassani, ... Applied Physics Letters 109 (25), 253103, 2016 | 29 | 2016 |
| Revisiting the domain model for lithium intercalated graphite S Krishnan, G Brenet, E Machado-Charry, D Caliste, L Genovese, ... Applied Physics Letters 103 (25), 251904, 2013 | 29 | 2013 |
| Synchrotron Bragg diffraction imaging characterization of synthetic diamond crystals for optical and electronic power device applications TN Tran Thi, J Morse, D Caliste, B Fernandez, D Eon, J Härtwig, C Barbay, ... Journal of applied crystallography 50 (2), 561-569, 2017 | 26 | 2017 |
| Superglide at an internal incommensurate boundary F Lançon, J Ye, D Caliste, T Radetic, AM Minor, U Dahmen Nano letters 10 (2), 695-700, 2010 | 26 | 2010 |
| A wavelet-based projector augmented-wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set T Rangel, D Caliste, L Genovese, M Torrent Computer Physics Communications 208, 1-8, 2016 | 19 | 2016 |
