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Alfredo Pasquarello

Related publications (306)

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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

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, Aleksei Tal, Thomas Bischoff

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 ...

Natl Acad Sciences2024

Polaron hopping through piecewise-linear functionals

Alfredo Pasquarello, Stefano Falletta

We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in beta-Ga2O3, which we adopt as an example of an anisotropic material hosting multiple polaronic states. We illustrate various functionals for polaron localization ...

AMER PHYSICAL SOC2023

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The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

NATURE PORTFOLIO2023

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Alfredo Pasquarello, Stefano Falletta, Jing Yang

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

NATURE PORTFOLIO2023

2023 Roadmap on molecular modelling of electrochemical energy materials

Alfredo Pasquarello, Chunmin Zhang, Assil Bouzid

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...

Bristol2023

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We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by enforcing the generalized Koopmans’ condition on localized electron states, which are ...

2022

We develop a unified theoretical framework encompassing one-body and many-body forms of self-interaction. We find an analytic expression for both the one-body and the many-body self-interaction energies, and quantitatively connect the two expressions throu ...

2022

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We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

AMER CHEMICAL SOC2022