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6 papers
Study of the electronic structure of short chain oligothiophenes
Cesare Grazioli, Oscar Baseggio, Mauro Stener +6
The electronic structure of short-chain thiophenes (thiophene, 2,2'-bithiophene and 2,2':5',2'-terthiophene) in the gas phase has been investigated by combining the outcomes of Nea…
First-principles study of the gap in the spin excitation spectrum of the CrI honeycomb ferromagnet
Tommaso Gorni, Oscar Baseggio, Pietro Delugas +2
The nature of the gap observed at the zone border in the spin-excitation spectrum of CrI quasi-2D single crystals is still controversial. We perform first-principles calculatio…
turboMagnon -- A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Tommaso Gorni, Oscar Baseggio, Pietro Delugas +2
We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in soli…
Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
Oleksandr Motornyi, Nathalie Vast, Iurii Timrov +3
The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos…
Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI two-dimensional magnets
Pietro Delugas, Oscar Baseggio, Iurii Timrov +2
Recent neutron-diffraction experiments in honeycomb CrI quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence o…
Quantum ESPRESSO toward the exascale
Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà +12
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves,…