Publications de Lorenzo Paulatto

Wannier90 as a community code: new features and applications

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

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

Davide Campi, Giorgia Fugallo, Lorenzo Paulatto

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

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

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

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

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

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