QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... Journal of physics: Condensed matter 21 (39), 395502, 2009 | 28222 | 2009 |
Advanced capabilities for materials modelling with Quantum ESPRESSO P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ... Journal of physics: Condensed matter 29 (46), 465901, 2017 | 6904 | 2017 |
Maximally localized generalized Wannier functions for composite energy bands N Marzari, D Vanderbilt Physical review B 56 (20), 12847, 1997 | 4896 | 1997 |
wannier90: A tool for obtaining maximally-localised Wannier functions AA Mostofi, JR Yates, YS Lee, I Souza, D Vanderbilt, N Marzari Computer physics communications 178 (9), 685-699, 2008 | 3750 | 2008 |
Maximally localized Wannier functions: Theory and applications N Marzari, AA Mostofi, JR Yates, I Souza, D Vanderbilt Reviews of Modern Physics 84 (4), 1419-1475, 2012 | 2976 | 2012 |
Uniaxial strain in graphene by Raman spectroscopy: peak splitting, Grüneisen parameters, and sample orientation TMG Mohiuddin, A Lombardo, RR Nair, A Bonetti, G Savini, R Jalil, ... Physical Review B—Condensed Matter and Materials Physics 79 (20), 205433, 2009 | 2283 | 2009 |
Maximally localized Wannier functions for entangled energy bands I Souza, N Marzari, D Vanderbilt Physical Review B 65 (3), 035109, 2001 | 2152 | 2001 |
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions AA Mostofi, JR Yates, G Pizzi, YS Lee, I Souza, D Vanderbilt, N Marzari Computer Physics Communications 185 (8), 2309-2310, 2014 | 1979 | 2014 |
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds N Mounet, M Gibertini, P Schwaller, D Campi, A Merkys, A Marrazzo, ... Nature nanotechnology 13 (3), 246-252, 2018 | 1656 | 2018 |
First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives N Mounet, N Marzari Physical Review B—Condensed Matter and Materials Physics 71 (20), 205214, 2005 | 1341 | 2005 |
Wannier90 as a community code: new features and applications G Pizzi, V Vitale, R Arita, S Blügel, F Freimuth, G Géranton, M Gibertini, ... Journal of Physics: Condensed Matter 32 (16), 165902, 2020 | 1281 | 2020 |
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 | 1280 | 2016 |
Thermal contraction and disordering of the Al (110) surface N Marzari, D Vanderbilt, A De Vita, MC Payne Physical review letters 82 (16), 3296, 1999 | 1253 | 1999 |
Quantum ESPRESSO toward the exascale P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ... The Journal of chemical physics 152 (15), 2020 | 1142 | 2020 |
Large-Area Epitaxial Monolayer MoS2 D Dumcenco, D Ovchinnikov, K Marinov, P Lazic, M Gibertini, N Marzari, ... ACS nano 9 (4), 4611-4620, 2015 | 909 | 2015 |
The shear mode of multilayer graphene PH Tan, WP Han, WJ Zhao, ZH Wu, K Chang, H Wang, YF Wang, ... Nature materials 11 (4), 294-300, 2012 | 727 | 2012 |
Density Functional Theory in Transition-Metal Chemistry: <?format ?>A Self-Consistent Hubbard Approach HJ Kulik, M Cococcioni, DA Scherlis, N Marzari Physical Review Letters 97 (10), 103001, 2006 | 667 | 2006 |
AiiDA: automated interactive infrastructure and database for computational science G Pizzi, A Cepellotti, R Sabatini, N Marzari, B Kozinsky Computational Materials Science 111, 218-230, 2016 | 596 | 2016 |
Thermal conductivity of graphene and graphite: collective excitations and mean free paths G Fugallo, A Cepellotti, L Paulatto, M Lazzeri, N Marzari, F Mauri Nano letters 14 (11), 6109-6114, 2014 | 591 | 2014 |
Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles NE Singh-Miller, N Marzari Physical Review B—Condensed Matter and Materials Physics 80 (23), 235407, 2009 | 552 | 2009 |