Publications by Alfredo Pasquarello

Electronic structure of α-MnO2 and β-MnO2 through GW with vertex corrections

Using vertex-corrected quasiparticle self-consistent GW schemes, we address the electronic structure of two manganese dioxide polymorphs, α-MnO2 and β-MnO2. In particular, we determine the fundamental band gaps, macroscopic dielectric constants, magnetic m ...

2025

Mechanism of First Proton‐Coupled Electron Transfer of Water Oxidation at the BiVO4‐Water Interface

Alfredo Pasquarello, Yongbin Zhuang

The oxygen evolution reaction (OER) at the BiVO4‐water interface is considered to be the bottleneck of the overall water splitting at this aqueous interface. To provide insight into the mechanism of this reaction, we focus on the first proton‐coupled elect ...

Wiley2025

High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites

Alfredo Pasquarello, Haiyuan Wang, Wei Chen

Extensive machine-learning-assisted research has been dedicated to predicting band gaps for perovskites, driven by their immense potential in photovoltaics. Yet, the effectiveness is often hampered by the lack of high-quality band gap data sets, particular ...

Amer Chemical Soc2024

Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections

Alfredo Pasquarello, Thomas Bischoff, Aleksei Tal

We demonstrate the importance of addressing the F vertex and thus going beyond the GW approximation for achieving the energy levels of liquid water in manybody perturbation theory. In particular, we consider an effective vertex function in both the polariz ...

National Academy of Sciences2024

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Alfredo Pasquarello, Stefano Falletta

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Aip Publishing2024

Dynamics of the charge transfer to solvent process in aqueous iodide

Majed Chergui, Alfredo Pasquarello, Jinggang Lan

Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between electronic excitation and solvent polarization. Despite extensive experimental investiga ...

Nature Portfolio2024

Quasiparticle self-consistent GW with effective vertex corrections in the polarizability and the self-energy applied to MnO, FeO, CoO, and NiO

Alfredo Pasquarello

Through quasiparticle self-consistent GW, we investigate the electronic structure of the antiferromagnetic ground state of four transition-metal monoxides: MnO, FeO, CoO, and NiO. In addition to the random-phase approximation, we consider two different sch ...

2024

Migration of hole polarons in anatase and rutile TiO2 through piecewise-linear functionals

Alfredo Pasquarello, Stefano Falletta, Giorgio Palermo

We investigate the migration properties of hole polarons in rutile and anatase TiO2 using Hubbard U semilocal and hybrid functionals with parameters set to enforce the piecewise linearity condition. The polarons in anatase and in rutile are found to be sta ...

2024

First-principles calculations of defects and electron-phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

Alfredo Pasquarello

First-principles calculations of defects and electron-phonon interactions play a critical role in the design and optimization of materials for electronic and optoelectronic devices. The late Audrius Alkauskas made seminal contributions to developing rigoro ...

Aip Publishing2024

Band alignments through quasiparticle self-consistent GW with efficient vertex corrections

Alfredo Pasquarello, Arnaud Guillaume Lorin

Within many-body perturbation theory, we calculate band offsets for a set of epitaxial interfaces, including AlP/GaP, AlAs/GaAs, Ge/AlAs, Ge/GaAs, Ge/ZnSe, Si/GaP, ZnSe/GaAs, and CaF2/Si. We consider various quasiparticle self-consistent GW schemes with or ...

2023