261 citations · 687 across the 8 of their papers we have counts for
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Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets
Giacomo Miceli, Jürg Hutter, Alfredo Pasquarello
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when…
Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
Giacomo Miceli, Stefano de Gironcoli, Alfredo Pasquarello
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional au…
Self-compensation due to point defects in Mg-doped GaN
Giacomo Miceli, Alfredo Pasquarello
Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the ni…