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Spinorial formulation of the GW-BSE equations and spin properties of excitons in 2D Transition Metal Dichalcogenides
Margherita Marsili, Alejandro Molina-Sánchez, Maurizia Palummo +2
In many paradigmatic materials, like Transition Metal Dichalcogenides, the role played by the spin degrees of freedom is as important as the one played by the electron-electron int…
Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
Joshua Elliott, Nicola Colonna, Margherita Marsili +2
The Bethe-Salpeter Equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron-hole interactions. As input, BSE cal…
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-…
Photo-Induced Bandgap Renormalization Governs the Ultrafast Response of Single-Layer MoS2
Eva A. A. Pogna, Margherita Marsili, Domenico De Fazio +9
Transition metal dichalcogenides (TMDs) are emerging as promising two-dimensional (2d) semiconductors for optoelectronic and flexible devices. However, a microscopic explanation of…
Large scale GW-BSE calculations with N3 scaling: excitonic effects in dye sensitised solar cells
Margherita Marsili, Edoardo Mosconi, Filippo De Angelis +1
Excitonic effects due to electron-hole coupling play a fundamental role in renormalising energy levels in dye sensitised and organic solar cells determining the driving force for e…
Local-fields and disorder effects in free-standing and embedded Si nanocrystallites
Roberto Guerra, Elena Degoli, Margherita Marsili +2
The case study of a 32-atoms Si nanocrystallite (NC) embedded in a SiO2 matrix, both crystalline and amorphous, or free-standing with different conditions of passivation and strain…