Paolo Umari

Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseu...

GW quasiparticle spectra from occupied states only

We introduce a method that allows for the calculation of quasi-particle\nspectra in the GW approximation, yet avoiding any explicit reference to empty\none-electron states. This...

Optimal representation of the polarization propagator for large-scale<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>calculations

Quasiparticle calculations based on the $GW$ approximation are enhanced by introducing an optimal basis set for the polarization propagator, based on a Wannier representation of...

Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting

Organohalide lead perovskites have revolutionized the scenario of emerging photovoltaic technologies. The prototype MAPbI3 perovskite (MA = CH3NH3(+)) has dominated the field, d...