Ngoc Linh Nguyen

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, Koopmans-compliant functionals and potentials are constructed from local density or generalized gradient approximations, which are then applied to approximate density-functional theory.

TL;DR: A method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation and the calculation of the screened Coulomb interaction in a finite field is presented.

TL;DR: In this article, the authors discuss the theoretical formulation and the practical implementation of this formalism to the case of extended systems, where a third condition, the localization of Koopmans' orbitals, proves crucial to reach seamlessly the thermodynamic limit.