| 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 | 29807 | 2009 |
| Phonons and related crystal properties from density-functional perturbation theory S Baroni, S de Gironcoli, A Dal Corso, P Giannozzi Reviews of Modern Physics 73 (2), 515, 2001 | 9800 | 2001 |
| 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 | 7701 | 2017 |
| Linear response approach to the calculation of the effective interaction parameters in the LDA+ U method M Cococcioni, S de Gironcoli Physical Review B 71 (3), 035105, 2005 | 3781 | 2005 |
| Ab initio calculation of phonon dispersions in semiconductors P Giannozzi, S de Gironcoli, P Pavone, S Baroni Physical Review B 43 (9), 7231, 1991 | 2206 | 1991 |
| 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 | 1372 | 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 | 1362 | 2016 |
| Hubbard‐corrected DFT energy functionals: The LDA+ U description of correlated systems B Himmetoglu, A Floris, S De Gironcoli, M Cococcioni International Journal of Quantum Chemistry 114 (1), 14-49, 2014 | 857 | 2014 |
| Nonlocal van der Waals density functional made simple and efficient R Sabatini, T Gorni, S De Gironcoli Physical Review B—Condensed Matter and Materials Physics 87 (4), 041108, 2013 | 667 | 2013 |
| Taming multiple valency with density functionals: A case study of defective ceria S Fabris, S de Gironcoli, S Baroni, G Vicario, G Balducci Physical Review B—Condensed Matter and Materials Physics 71 (4), 041102, 2005 | 489 | 2005 |
| Electronic and atomistic structures of clean and reduced ceria surfaces S Fabris, G Vicario, G Balducci, S de Gironcoli, S Baroni The Journal of Physical Chemistry B 109 (48), 22860-22867, 2005 | 431 | 2005 |
| High-pressure lattice dynamics and thermoelasticity of MgO BB Karki, RM Wentzcovitch, S de Gironcoli, S Baroni Physical Review B 61 (13), 8793, 2000 | 357 | 2000 |
| Lattice dynamics of metals from density-functional perturbation theory S de Gironcoli Physical Review B 51 (10), 6773, 1995 | 321 | 1995 |
| Spin transition in magnesiowüstite in Earth’s lower mantle T Tsuchiya, RM Wentzcovitch, CRS Da Silva, S de Gironcoli Physical review letters 96 (19), 198501, 2006 | 317 | 2006 |
| Ab initio calculation of phonon dispersions in II-VI semiconductors A Dal Corso, S Baroni, R Resta, S de Gironcoli Physical Review B 47 (7), 3588, 1993 | 297 | 1993 |
| First-principles determination of elastic anisotropy and wave velocities of MgO at lower mantle conditions BB Karki, RM Wentzcovitch, S de Gironcoli, S Baroni Science 286 (5445), 1705-1707, 1999 | 277 | 1999 |
| Thermoelastic Properties of MgSiO_ {3}-Perovskite: Insights on the Nature of the Earth’s Lower Mantle RM Wentzcovitch, BB Karki, M Cococcioni, S de Gironcoli Physical review letters 92 (1), 18501, 2004 | 272 | 2004 |
| First-principles codes for computational crystallography in the Quantum-ESPRESSO package S Scandolo, P Giannozzi, C Cavazzoni, S de Gironcoli, A Pasquarello, ... Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 574-579, 2005 | 271 | 2005 |
| Piezoelectric properties of III-V semiconductors from first-principles linear-response theory S de Gironcoli, S Baroni, R Resta Physical review letters 62 (24), 2853, 1989 | 258 | 1989 |
| Reply to “Comment on ‘Taming multiple valency with density functionals: A case study of defective ceria'” S Fabris, S de Gironcoli, S Baroni, G Vicario, G Balducci Physical Review B—Condensed Matter and Materials Physics 72 (23), 237102, 2005 | 218 | 2005 |
Stefano Baroniprofessor of theoretical condensed-matter physics, SISSA, Trieste在 sissa.it 的电子邮件经过验证
