2 papers
cond-mat.mtrl-sci2025
QE-CONVERSE: An open-source package for the Quantum ESPRESSO distribution to compute non-perturbatively orbital magnetization from first principles, including NMR chemical shifts and EPR parameters
Simone Fioccola, Luigi Giacomazzi, Davide Ceresoli +3
Orbital magnetization, a key property arising from the orbital motion of electrons, plays a crucial role in determining the magnetic behavior of molecules and solids. Despite its s…
cond-mat.mtrl-sci2024
Melting behavior of CaO at high temperature and pressure: a molecular dynamics study
Francesca Menescardi, Davide Ceresoli, Donato Belmonte
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study e…