Publications de Giovanni Borghi

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

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

Development of graphene-based ionizing radiation sensors

Davide Forti, Alberto Ciarrocchi, Giovanni Borghi

We present the first steps to develop radiation sensors based on the graphene field effect transistor technology. Such a sensor exploits the ambipolar behavior of graphene near its Dirac point and it is not dependent on collecting charges, but it senses io ...

ELSEVIER SCIENCE BV2019

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

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

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

Gutzwiller electronic structure calculations applied to transition metals: Kinetic energy gain with ferromagnetic order in bcc Fe

Giovanni Borghi

The Gutzwiller projector technique has long been known as a method to include correlations in electronic structure calculations. We describe a model implementation for a Gutzwiller + LDA calculation in a localized-orbital restricted basis framework, emphas ...

Amer Physical Soc2014

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