Publications de Lorenzo Paulatto

Wannier90 as a community code: new features and applications

Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Lorenzo Paulatto, Hyungjun Lee, Daniel John Gilles Marchand, Antimo Marrazzo, Samuel Poncé, Junfeng Qiao

Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representi ...

2020

First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3, and Ge2Sb2Te5

Giorgia Fugallo, Lorenzo Paulatto, Davide Campi

Thermal transport is a key feature for the operation of phase change memory devices which rest on a fast and reversible transformation between the crystalline and amorphous phases of chalcogenide alloys upon Joule heating. In this paper we report on the ab ...

Amer Physical Soc2017

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

Reproducibility in density functional theory calculations of solids

François Gygi, Nicola Marzari, Gian-Marco Rignanese, Lorenzo Paulatto, Ivano Eligio Castelli, Matthias Scheffler

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the ...

American Association for the Advancement of Science2016

Phonon hydrodynamics in two-dimensional materials

Nicola Marzari, Andrea Cepellotti, Giorgia Fugallo, Lorenzo Paulatto

The conduction of heat in two dimensions displays a wealth of fascinating phenomena of key relevance to the scientific understanding and technological applications of graphene and related materials. Here, we use density-functional perturbation theory and a ...

Nature Publishing Group2015

Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths

Nicola Marzari, Andrea Cepellotti, Giorgia Fugallo, Lorenzo Paulatto

We characterize the thermal conductivity of graphite, monolayer graphene, graphane, fluorographane, and bilayer graphene, solving exactly the Boltzmann transport equation for phonons, with phononphonon collision rates obtained from density functional pertu ...

Amer Chemical Soc2014

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Roberto Car, Alfredo Pasquarello, Gabriele Sclauzero, Nicola Marzari, Lorenzo Paulatto, Matteo Cococcioni

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The ac ...

2009