Publications de Andrea Ferretti

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Miki Bonacci, Junfeng Qiao, Andrea Ferretti

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

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

Electronic-structure methods for materials design

Nicola Marzari, Andrea Ferretti

Simulations can be used to accelerate the characterization and discovery of materials. Here we Review how electronic-structure methods such as density functional theory work, what properties they can be used to predict and how they can be used to design ma ...

NATURE RESEARCH2021

Quantum ESPRESSO toward the exascale

Roberto Car, Nicola Marzari, Iurii Timrov, Andrea Ferretti

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, ...

AMER INST PHYSICS2020

Intrinsic edge excitons in two-dimensional MoS2

Nicola Marzari, Marco Gibertini, Andrea Ferretti

Using accurate first-principles calculations based on many-body perturbation theory, we predict that two-dimensional MoS2 hosts edge excitons with universal character, intrinsic to the existence of edges and lying well below the onset of bulk features. The ...

AMER PHYSICAL SOC2020

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Marzari, Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

AMER CHEMICAL SOC2019

Many-body perturbation theory calculations using the yambo code

Gianluca Prandini, Antimo Marrazzo, Andrea Ferretti

yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory c ...

2019

Koopmans-Compliant Spectral Functionals for Extended Systems

Nicola Marzari, Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti

American Physical Society2018

Screening in Orbital-Density-Dependent Functionals

Nicola Marzari, Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti

2018

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Roberto Car, Nicola Marzari, Oliviero Andreussi, Emine Küçükbenli, Ngoc Linh Nguyen, Riccardo Sabatini, Giorgia Fugallo, Lorenzo Paulatto, Matteo Cococcioni, Nicola Colonna, Iurii Timrov, Andrea Floris, Andrea Ferretti

QUANTUM ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body per ...

Iop Publishing Ltd2017

First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals

Nicola Marzari, Giovanni Borghi, Andrea Ferretti

The need to interpret ultraviolet photoemission data strongly motivates the refinement of first-principles techniques that are able to accurately predict spectral properties. In this work, we employ Koopmans-compliant functionals, constructed to enforce pi ...

Amer Chemical Soc2016

Variational minimization of orbital-density-dependent functionals

Nicola Marzari, Giovanni Borghi, Andrea Ferretti

Orbital-density-dependent functionals, such as the Perdew-Zunger or the Koopmans-compliant functionals, are used to remove unphysical self-interaction energies and to restoremissing piece-wise linearity in approximate formulations of density-functional the ...

Amer Physical Soc2015

First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals

Nicola Marzari, Giovanni Borghi, Andrea Ferretti

The determination of spectral properties from first principles can provide powerful connections between microscopic theoretical predictions and experimental data, but requires complex electronic-structure formulations that fall outside the domain of applic ...

Amer Physical Soc2015

Koopmans-compliant functionals and their performance against reference molecular data

Nicola Marzari, Giovanni Borghi, Andrea Ferretti

Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate density-functional theory, ...

Amer Physical Soc2014

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...

Amer Physical Soc2014

Donor and acceptor levels of organic photovoltaic compounds from first principles

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has ...

Royal Soc Chemistry2013