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 | 28243 | 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 | 9376 | 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 | 6914 | 2017 |
Green’s-function approach to linear response in solids S Baroni, P Giannozzi, A Testa Physical review letters 58 (18), 1861, 1987 | 2372 | 1987 |
Ab initio calculation of phonon dispersions in semiconductors P Giannozzi, S De Gironcoli, P Pavone, S Baroni Physical Review B 43 (9), 7231, 1991 | 2142 | 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 | 1145 | 2020 |
Band offsets in lattice-matched heterojunctions: a model and first-principles calculations for GaAs/AlAs A Baldereschi, S Baroni, R Resta Physical review letters 61 (6), 734, 1988 | 643 | 1988 |
Ab initio calculation of the macroscopic dielectric constant in silicon S Baroni, R Resta Physical Review B 33 (10), 7017, 1986 | 591 | 1986 |
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 | 481 | 2005 |
Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation I Štich, R Car, M Parrinello, S Baroni Physical Review B 39 (8), 4997, 1989 | 447 | 1989 |
Anharmonic phonon lifetimes in semiconductors from density-functional perturbation theory A Debernardi, S Baroni, E Molinari Physical review letters 75 (9), 1819, 1995 | 444 | 1995 |
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 | 418 | 2005 |
Ab initio lattice dynamics of diamond P Pavone, K Karch, O Schütt, D Strauch, W Windl, P Giannozzi, S Baroni Physical Review B 48 (5), 3156, 1993 | 369 | 1993 |
Atomic Structure and Vibrational Properties of Icosahedral B_ {4} C Boron Carbide R Lazzari, N Vast, JM Besson, S Baroni, A Dal Corso Physical review letters 83 (16), 3230-3233, 1999 | 359 | 1999 |
A novel technique for the simulation of interacting fermion systems S Sorella, S Baroni, R Car, M Parrinello Europhysics Letters 8 (7), 663, 1989 | 355 | 1989 |
High-pressure lattice dynamics and thermoelasticity of MgO BB Karki, RM Wentzcovitch, S De Gironcoli, S Baroni Physical Review B 61 (13), 8793, 2000 | 353 | 2000 |
density functional perturbation theory for quasirharmonic calculaions S Baroni | 350 | 2010 |
S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). S Baroni Rev. Mod. Phys. 73, 515, 2001 | 339* | 2001 |
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 | 292 | 1993 |
Reptation quantum Monte Carlo: A method for unbiased ground-state averages and imaginary-time correlations S Baroni, S Moroni Physical review letters 82 (24), 4745, 1999 | 288 | 1999 |