Introduction

Quantum ESPRESSO (QE) is a software suite for ab initio quantum chemistry methods for electronic-structure calculation and materials modeling, distributed for free and as free software free under the GNU General Public License. It is based on density functional theory (DFT), plane wave (PW) basis sets and pseudopotentials (including norm conservation and ultrasoft). QE, written mainly in Fortran-90 with some parts in C or in Fortran-77, was built out of the merging and re-engineering of different independently-developed core packages, plus a set of packages designed to be inter-operable with the core components. The basic packages include Pwscf, which solves the self-consistent Kohn and Sham equations and obtains for a periodic solid, CP, which carries out Car-Parrinello molecular dynamics, and PostProc, which allows data analysis and plotting. Regarding the additional packages, it is noteworthy to point out atomic for the pseudopotential generation, PHonon package, which implements density-functional perturbation theory (DFPT) for the calculation of second- and third-order derivatives of the energy with respect to atomic displacements and NEB.

For more information, visit the official QE website.

Programming language: Fortran

Brief description: A software suite of ab initio quantum chemistry methods for electronic structure calculation and materials modeling.

Open source license: GPL 2.0