Publications associées à Self-Interaction and Polarons in Density Functional Theory

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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

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

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

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials

Nicola Marzari, Luca Binci

The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...

College Pk2023

Many-Body Self-Interaction and Polarons

Alfredo Pasquarello, Stefano Falletta

We address the many-body self-interaction in relation to polarons in density functional theory. Our study provides (i) a unified theoretical framework encompassing many-body and one-body forms of self-interaction and (ii) an efficient semilocal scheme for ...

2022

Hubbard U through polaronic defect states

Alfredo Pasquarello, Stefano Falletta

Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+U functional has been used for predicting properties of correlated materials by applying on-site effective Coulomb interactions to specific orbitals. However, the determinatio ...

NATURE PORTFOLIO2022

Roadmap on Machine learning in electronic structure

Michele Ceriotti, Jigyasa Nigam, Andrea Grisafi, Max David Veit

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ...

IOP Publishing Ltd2022

Self-Interaction and Polarons in Density Functional Theory

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

Orbital-Resolved DFT plus U for Molecules and Solids

Automated all-functionals infrared and Raman spectra

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Polaron hopping through piecewise-linear functionals

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials

Many-Body Self-Interaction and Polarons

Hubbard U through polaronic defect states

Roadmap on Machine learning in electronic structure

Orbital-Resolved DFT plus U for Molecules and Solids

Hubbard U through polaronic defect states

Many-Body Self-Interaction and Polarons

Roadmap on Machine learning in electronic structure

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

Automated all-functionals infrared and Raman spectra

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Polaron hopping through piecewise-linear functionals

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials