2 papers
cond-mat.mtrl-sci2025
An accurate alternative to hybrid functionals for germanium: DFT+
Abdulgaffar Abdurrazaq, Ruggero Lot, Antoine Jay +5
The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof…
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…