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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,…