Publications by Tommaso Chiarotti

Broken symmetry solutions in one-dimensional lattice models via many-body perturbation theory

In this paper, we study self-consistent solutions in one-dimensional lattice models obtained via many-body perturbation theory. The Dyson equation is solved in a fully self-consistent manner via the algorithmic-inversion method based on the sum-over-poles ...

2025

Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals

Nicola Marzari, Tommaso Chiarotti

Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Although powerful in principle, these formulations need to deal with dynamical (frequency-dependent) quantities, ...

2024

Green's function embedding using sum-over-pole representations

Nicola Marzari, Tommaso Chiarotti

In Green's function theory, the total energy of an interacting many-electron system can be expressed in a variational form using the Klein or Luttinger-Ward functionals. Green's function theory also naturally addresses the case where the interacting system ...

2024

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Solids that are also liquids: elastic tensors of superionic materials

Nicola Marzari, Tommaso Chiarotti, Giuliana Materzanini

Superionics are fascinating materials displaying both solid- and liquid-like characteristics: as solids, they respond elastically to shear stress; as liquids, they display fast-ion diffusion at normal conditions. In addition to such scientific interest, su ...

NATURE PORTFOLIO2023

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Nicola Marzari, Tommaso Chiarotti, Andrea Ferretti

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

AMER PHYSICAL SOC2022

Frequency dependence in GW made simple using a multipole approximation

Tommaso Chiarotti, Andrea Ferretti

In the GW approximation, the screened interaction W is a nonlocal and dynamical potential that usually has a complex frequency dependence. A full description of such a dependence is possible but often computationally demanding. For this reason, it is still ...

AMER PHYSICAL SOC2021