In applying first-principles molecular dynamics to metals, a fictitious temperature is usefully assigned to the electronic (Fermi-Dirac) occupation functions. This avoids instab...
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended ...
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseu...
h-index: Number of publications with at least h citations each.