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
27652 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
6637 2017 Relativistic GW calculations on CH3 NH3 PbI3 and CH3 NH3 SnI3 Perovskites for Solar Cell Applications P Umari, E Mosconi, F De Angelis
Scientific reports 4 (1), 4467, 2014
1395 2014 Cation-induced band-gap tuning in organohalide perovskites: interplay of spin–orbit coupling and octahedra tilting A Amat, E Mosconi, E Ronca, C Quarti, P Umari, MK Nazeeruddin, ...
Nano letters 14 (6), 3608-3616, 2014
1255 2014 Ab initio Molecular Dynamics in a Finite Homogeneous Electric FieldP Umari, A Pasquarello
Physical Review Letters 89 (15), 157602, 2002
388 2002 GW quasiparticle spectra from occupied states only P Umari, G Stenuit, S Baroni
Physical Review B 81 (11), 115104, 2010
212 2010 Raman scattering intensities in α-quartz: A first-principles investigation P Umari, A Pasquarello, A Dal Corso
Physical Review B 63 (9), 094305, 2001
210 2001 Electronic and optical properties of mixed Sn–Pb organohalide perovskites: a first principles investigation E Mosconi, P Umari, F De Angelis
Journal of Materials Chemistry A 3 (17), 9208-9215, 2015
196 2015 Electronic and optical properties of MAPbX 3 perovskites (X= I, Br, Cl): a unified DFT and GW theoretical analysis E Mosconi, P Umari, F De Angelis
Physical Chemistry Chemical Physics 18 (39), 27158-27164, 2016
174 2016 Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum P Umari, X Gonze, A Pasquarello
Physical review letters 90 (2), 027401, 2003
173 2003 Optimal representation of the polarization propagator for large-scale calculations P Umari, G Stenuit, S Baroni
Physical Review B 79 (20), 201104, 2009
138 2009 Microscopic theory and quantum simulation of atomic heat transport A Marcolongo, P Umari, S Baroni
Nature Physics 12 (1), 80-84, 2016
127 2016 Infrared dielectric screening determines the low exciton binding energy of metal-halide perovskites P Umari, E Mosconi, F De Angelis
The journal of physical chemistry letters 9 (3), 620-627, 2018
114 2018 Dielectric discontinuity at interfaces in the atomic-scale limit: Permittivity of ultrathin oxide films on silicon F Giustino, P Umari, A Pasquarello
Physical review letters 91 (26), 267601, 2003
102 2003 Medium-range structure of vitreous obtained through first-principles investigation of vibrational spectra L Giacomazzi, P Umari, A Pasquarello
Physical Review B 79 (6), 064202, 2009
90 2009 Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra P Umari, A Pasquarello
Physical review letters 95 (13), 137401, 2005
86 2005 Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra L Giacomazzi, P Umari, A Pasquarello
Physical review letters 95 (7), 075505, 2005
79 2005 Vibrational spectra of vitreous germania from first-principles L Giacomazzi, P Umari, A Pasquarello
Physical Review B 74 (15), 155208, 2006
75 2006 Electronic structure of MAPbI3 and MAPbCl3 : importance of band alignment M Caputo, N Cefarin, A Radivo, N Demitri, L Gigli, JR Plaisier, M Panighel, ...
Scientific reports 9 (1), 15159, 2019
70 2019 Energy-level alignment in organic dye-sensitized TiO2 from GW calculations P Umari, L Giacomazzi, F De Angelis, M Pastore, S Baroni
The Journal of Chemical Physics 139 (1), 2013
66 2013