Francesco Ambrosio

Cette personne n’est plus à l’EPFL

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Publications associées (24)

Oxygen defects in amorphous Al2O3: A hybrid functional study

Alfredo Pasquarello, Zhendong Guo, Francesco Ambrosio

The electronic properties of the oxygen vacancy and interstitial in amorphous Al2O3 are studied via ab initio molecular dynamics simulations and hybrid functional calculations. Our results indicate that these defects do not occur in amorphous Al2O3, due to ...

American Institute of Physics2016

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

We study structural, dynamical, and electronic properties of liquid water through ab initio molecular dynamics (MD) simulations based on a hybrid functional which includes nonlocal van der Waals (vdW) interactions. The water dimer, the water hexamer, and t ...

Amer Chemical Soc2016

Ab initio Electronic Structure of Liquid Water

Alfredo Pasquarello, Wei Chen, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a ...

American Physical Society2016

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a ...

2015

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