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

Abstract

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

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Affiliated Institutions

• CERMICS FR
• Paderborn University DE
• Centre National de la Recherche Scientifique FR
• Superconducting and other Innovative Materials and Devices Institute IT
• The Abdus Salam International Centre for Theoretical Physics (ICTP) IT
• University of Minnesota US
• University of Udine IT
• Scuola Internazionale Superiore di Studi Avanzati IT
• University of Milano-Bicocca IT
• Massachusetts Institute of Technology US
• Cineca IT
• ETH Zurich CH
• Computational Physics (United States) US
• Princeton University US
• Institut de minéralogie, de physique des matériaux et de cosmochimie FR
• Jožef Stefan Institute SI
• École Polytechnique Fédérale de Lausanne CH
• AREA Science Park IT
• Institut national de recherche en sciences et technologies du numérique FR

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