Giorgia Fugallo

TL;DR: Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

TL;DR: Quantum ESPRESSO as discussed by the authors 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 perturbations theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches.

TL;DR: The thermal conductivity of graphite, monolayer graphene, graphane, fluorographane, and bilayer graphene is characterized, solving exactly the Boltzmann transport equation for phonons, with phonon-phonon collision rates obtained from density functional perturbation theory.

TL;DR: Here, density-functional perturbation theory and an exact, variational solution of the Boltzmann transport equation are used to study fully from first-principles phonon transport and heat conductivity in graphene, boron nitride, molybdenum disulphide and the functionalized derivatives graphane and fluorographene.

TL;DR: Omini and Sparavigna as mentioned in this paper presented a first-principles theoretical approach for evaluating the lattice thermal conductivity based on the exact solution of the Boltzmann transport equation.