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Stefano de Gironcoli
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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
281092009
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
93422001
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
68492017
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
36182005
Ab initio calculation of phonon dispersions in semiconductors
P Giannozzi, S de Gironcoli, P Pavone, S Baroni
Physical Review B 43 (9), 7231, 1991
21311991
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
11422016
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
11332020
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
7922014
Nonlocal van der Waals density functional made simple and efficient
R Sabatini, T Gorni, S De Gironcoli
Physical Review B 87 (4), 041108, 2013
6202013
Mj vansetten, v. van speybroeck, jm wills, jr yates, gx zhang, s. cottenier, reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Bjorkman, P Blaha, S Blugel, V Blum, ...
Science 351, 1415ŰU1481, 2016
496*2016
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 71 (4), 041102, 2005
4832005
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
4262005
High-pressure lattice dynamics and thermoelasticity of MgO
BB Karki, RM Wentzcovitch, S de Gironcoli, S Baroni
Physical Review B 61 (13), 8793, 2000
3512000
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
3152006
Lattice dynamics of metals from density-functional perturbation theory
S de Gironcoli
Physical Review B 51 (10), 6773, 1995
3151995
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
2821993
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
2741999
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
2672004
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
2581989
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
2562005
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