Introduction

Quantum ESPRESSO 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). Quantum ESPRESSO is an open initiative of the CNR-IOM DEMOCRITOS National Simulation Center in Trieste, Italy, and its partners, in collaboration with different centers worldwide such as MIT, Princeton University, the University of Minnesota or the Ecole Polytechnique Fédérale de Lausanne. The initiative is coordinated by the Quantum ESPRESSO Foundation, which is composed of a host of research centers and groups worldwide. Quantum ESPRESSO, 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 about Quantum ESPRESSO, visit the Quantum ESPRESSO official 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