Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components. 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.

Quantum ESPRESSO is an open initiative, in collaboration with many groups world-wide, coordinated by the Quantum ESPRESSO Foundation. Present members of the latter include Scuola Internazionale Superiore di Studi Avanzati (SISSA) , the Abdus Salam International Centre for Theoretical Physics (ICTP), the CINECA National Supercomputing Center, the Ecole Polytechnique Fédérale de Lausanne, the Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, in partnership with the Italian National Research Council (CNR). Courses on modern electronic-structure theory with hands-on tutorials on the Quantum ESPRESSO codes are offered on a regular basis in collaboration with ICTP.

(Last updated June 2022)