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physics.comp-ph2021★ 2.1k cited
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,…
physics.comp-ph2019★ 16 cited
Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case
Andrea Urru, Andrea Dal Corso
We extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the applica…