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Paolo Umari
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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
284152009
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
69962017
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications
P Umari, E Mosconi, F De Angelis
Scientific reports 4 (1), 4467, 2014
14082014
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
12782014
Ab initio Molecular Dynamics in a Finite Homogeneous Electric Field
P Umari, A Pasquarello
Physical Review Letters 89 (15), 157602, 2002
3952002
Raman scattering intensities in α-quartz: A first-principles investigation
P Umari, A Pasquarello, A Dal Corso
Physical Review B 63 (9), 094305, 2001
2112001
GW quasiparticle spectra from occupied states only
P Umari, G Stenuit, S Baroni
Physical Review B—Condensed Matter and Materials Physics 81 (11), 115104, 2010
2102010
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
1972015
Concentration of Small Ring Structures in Vitreous Silica from a First-Principles Analysis<? format?> of the Raman Spectrum
P Umari, X Gonze, A Pasquarello
Physical review letters 90 (2), 027401, 2003
1752003
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
1732016
Optimal representation of the polarization propagator for large-scale calculations
P Umari, G Stenuit, S Baroni
Physical Review B—Condensed Matter and Materials Physics 79 (20), 201104, 2009
1372009
Microscopic theory and quantum simulation of atomic heat transport
A Marcolongo, P Umari, S Baroni
Nature Physics 12 (1), 80-84, 2016
1312016
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
1192018
Dielectric Discontinuity at Interfaces in the Atomic-Scale Limit:<? format?> Permittivity of Ultrathin Oxide Films on Silicon
F Giustino, P Umari, A Pasquarello
Physical review letters 91 (26), 267601, 2003
1032003
Medium-range structure of vitreous obtained through first-principles investigation of vibrational spectra
L Giacomazzi, P Umari, A Pasquarello
Physical Review B—Condensed Matter and Materials Physics 79 (6), 064202, 2009
912009
Fraction of Boroxol Rings in Vitreous Boron Oxide from a First-Principles Analysis<? format?> of Raman and NMR Spectra
P Umari, A Pasquarello
Physical review letters 95 (13), 137401, 2005
892005
Medium-Range Structural Properties of Vitreous Germania Obtained<? format?> through First-Principles Analysis of Vibrational Spectra
L Giacomazzi, P Umari, A Pasquarello
Physical review letters 95 (7), 075505, 2005
792005
Vibrational spectra of vitreous germania from first-principles
L Giacomazzi, P Umari, A Pasquarello
Physical Review B—Condensed Matter and Materials Physics 74 (15), 155208, 2006
762006
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
752019
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
682013
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