QUANTUM ESPRESSO: a modular and open-source software project for quantumsimulations of materials

Abstract

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structurecalculations and materials modeling, based on density-functional theory, plane waves, andpseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Theacronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure,Simulation, and Optimization. It is freely available to researchers around the world underthe terms of the GNU General Public License. QUANTUM ESPRESSO builds uponnewly-restructured electronic-structure codes that have been developed and tested by someof the original authors of novel electronic-structure algorithms and applied in the lasttwenty years by some of the leading materials modeling groups worldwide. Innovation andefficiency are still its main focus, with special attention paid to massively parallelarchitectures, and a great effort being devoted to user friendliness. QUANTUMESPRESSO is evolving towards a distribution of independent and interoperable codesin the spirit of an open-source project, where researchers active in the field ofelectronic-structure calculations are encouraged to participate in the project bycontributing their own codes or by implementing their own ideas into existing codes.