Introduction

Quantum ESPRESSO (QE) is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). 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 LAMMPS, visit the QE official website.

Programming languages: C/Fortran

Brief description: scalable computational chemistry tools

Open source license: GPL 2.0