In the past few years, the theory of thermal transport in amorphous solids has been substantially...
An in-depth understanding of corrosion inhibitor behaviour(s) at the metal–solution interface...
The application of a temperature gradient to an extended system generates an electromotive force...
Despite its simple crystal structure, layered boron nitride features a surprisingly complex variety...
Hexagonal boron nitride (hBN) is a wide band gap material with both strong excitonic light emission...
Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the...
The coupling of the electron system to lattice vibrations and their time-dependent control and...
We present a method, based on the classical Green-Kubo theory of linear response, to compute the...
Over the past decade we have developed Koopmans functionals, a computationally efficient approach...
The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is...
Meet the MAX Centre of Excellence (Phase 3, 2023-2026)
MAX CoE meets in Barcelona (October 2023): Charting the Exascale Computing Future
We review the status of the Quantum ESPRESSO software suite for electronic-structure calculations...
The properties of metallic systems with important and structured excitations at low energies, such...
In this work we provide a first-principles description of the electronic and optical properties of...
The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is here...
The automation of ab initio simulations is essential in view of performing high-throughput (HT)...
Many-body perturbation theory methods, such as the G 0 W 0 approximation, are able to accurately...
Q. Deng, J. M. Castillo-Robles, E. de Freitas Martins, P. Ordejón, J.-N. Gorges, P. Eiden, X.-B...