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GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment
Nourdine Zibouche, Martin Schlipf, Feliciano Giustino
Monolayers of transition-metal dichalcogenides (TMDs) hold great promise as future nanoelectronic and optoelectronic devices. An essential feature for achieving high device perform…
SternheimerGW: a program for calculating GW quasiparticle band structures and spectral functions without unoccupied states
Martin Schlipf, Henry Lambert, Nourdine Zibouche +1
The SternheimerGW software uses time-dependent density-functional perturbation theory to evaluate GW quasiparticle band structures and spectral functions for solids. Both the Green…
Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CHNHPbI from Multiphonon Fröhlich Coupling
Martin Schlipf, Samuel Poncé, Feliciano Giustino
We elucidate the nature of the electron-phonon interaction in the archetypal hybrid perovskite CHNHPbI using ab initio many-body calculations and an exactly solvable mo…
Quasiparticle band structures and Fermi surfaces of bulk and monolayer NbS
Christoph Heil, Martin Schlipf, Feliciano Giustino
In this work we employ the approximation in the framework of the SternheimerGW method to investigate the effects of many-body corrections to the band structures and Fermi surf…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…