S. de Gironcoli

TL;DR: Quantum ESPRESSO as discussed by the authors 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).

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: In this paper, the authors used density-functional perturbation theory to estimate the frequency of the zone-center frequencies and their pressure shifts in close correspondence with existing Raman and infrared data, even though identification of the measured modes may be ambiguous.

TL;DR: In this paper, a linear response density functional analysis of the structure, phonon spectra, and thermal expansion of the hexagonal silicate eucryptite was performed using direct diagonalization of the dynamical matrix.