Publications by Andrea Cepellotti

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Sebastiaan Philippe Huber, Nicolas Frank Mounet, Nicola Marzari, Fernando Gargiulo, Andrea Cepellotti, Giovanni Pizzi, Leonid Kahle, Aliaksandr Yakutovich, Andrius Merkys, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Boris Kozinsky, Christoph Leopold Talirz, Elsa Passaro, Conrad Johnston, Casper Welzel Andersen, Carl Simon Adorf, Francisco Fernando Ramirez

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

2020

Generalization of Fourier’s Law into Viscous Heat Equations

Nicola Marzari, Andrea Cepellotti, Michele Simoncelli

Heat conduction in dielectric crystals originates from the dynamics of atomic vibrations, whose evolution is well described by the linearized Boltzmann transport equation for the phonon populations. Recently, it was shown that thermal conductivity can be r ...

American Physical Society2020

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Nicolas Frank Mounet, Nicola Marzari, Andrea Cepellotti, Giovanni Pizzi, Marco Gibertini, Andrius Merkys, Ivano Eligio Castelli, Antimo Marrazzo, Thibault Daniel Pierre Sohier, Davide Campi

2018

Boltzmann Transport in Nanostructures as a Friction Effect

Nicola Marzari, Andrea Cepellotti

Surface scattering is the key limiting factor to thermal transport in dielectric crystals as the length scales are reduced or when temperature is lowered. To explain this phenomenon, it is commonly assumed that the mean free paths of heat carriers are boun ...

Amer Chemical Soc2017

Transport waves as crystal excitations

Nicola Marzari, Andrea Cepellotti

We introduce the concept of transportwaves by showing that the linearized Boltzmann transport equation admits excitations in the form of waves that have well-defined dispersion relations and decay times. Crucially, these waves do not represent single-parti ...

Amer Physical Soc2017

Rippling ultrafast dynamics of suspended 2D monolayers, graphene

Nicola Marzari, Andrea Cepellotti, Giovanni Maria Vanacore

Here, using ultrafast electron crystallography (UEC), we report the observation of rippling dynamics in suspended monolayer graphene, the prototypical and most-studied 2D material. The high scattering cross-section for electron/matter interaction, the atom ...

National Academy of Sciences2016

Thermal transport in low dimensions

Andrea Cepellotti

Lattice vibrations are the microscopic mechanism responsible for a large, if not dominant, contribution to heat transport in crystalline insulators. These vibrations are described in terms of phonons, collective excitations (or quasiparticles) in the form ...

EPFL2016

AiiDA: automated interactive infrastructure and database for computational science

Nicola Marzari, Andrea Cepellotti, Giovanni Pizzi, Riccardo Sabatini, Boris Kozinsky

Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a ...

Elsevier Science Bv2016

Thermal Transport in Crystals as a Kinetic Theory of Relaxons

Nicola Marzari, Andrea Cepellotti

Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation times is still mis ...

American Physical Society2016

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