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Quantum ESPRESSO is an integrated suite of computer codes forelectronic-structure calculations and materials modeling, based ondensity-functional theory, plane waves, and pseudopotentials (norm-conserving,ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEnSource Package for Research in Electronic Structure, Simulation, andOptimization". It is freely available to researchers around the world under theterms of the GNU General Public License. Quantum ESPRESSO builds uponnewly-restructured electronic-structure codes that have been developed andtested by some of the original authors of novel electronic-structure algorithmsand applied in the last twenty years by some of the leading materials modelinggroups worldwide. Innovation and efficiency are still its main focus, withspecial attention paid to massively-parallel architectures, and a great effortbeing devoted to user friendliness. Quantum ESPRESSO is evolving towards adistribution of independent and inter-operable codes in the spirit of anopen-source project, where researchers active in the field ofelectronic-structure calculations are encouraged to participate in the projectby contributing their own codes or by implementing their own ideas intoexisting codes.

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials