 | |
| Developer(s) | Quantum ESPRESSO Foundation (QEF)[1] |
|---|---|
| Stable release | 7.3
/ December 15, 2023 |
| Repository | gitlab.com/QEF/q-e |
| Written in | Fortran, C |
| Operating system | Linux, macOS |
| License | GNU General Public License |
| Website | quantum-espresso.org |
Quantum ESPRESSO 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). ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization.[2][3]
The core plane wave DFT functions of QE are provided by the PWscf component (PWscf previously existed as an independent project). PWscf (Plane-Wave Self-Consistent Field) is a set of programs for electronic structure calculations within density functional theory and density functional perturbation theory, using plane wave basis sets and pseudopotentials. The software is released under the GNU General Public License.
The latest version QE-7.3 was released on 15 December 2023.
- ^ "Quantum ESPRESSO Foundation - Home of the Quantum ESPRESSO Foundation".
- ^ Paolo Giannozzi; Stefano Baroni; Nicola Bonini; Matteo Calandra; Roberto Car; Carlo Cavazzoni; Davide Ceresoli; Guido L Chiarotti; Matteo Cococcioni; Ismaila Dabo; Andrea Dal Corso; Stefano de Gironcoli; Stefano Fabris; Guido Fratesi; Ralph Gebauer; Uwe Gerstmann; Christos Gougoussis; Anton Kokalj; Michele Lazzeri; Layla Martin-Samos; Nicola Marzari; Francesco Mauri; Riccardo Mazzarello; Stefano Paolini; Alfredo Pasquarello; Lorenzo Paulatto; Carlo Sbraccia; Sandro Scandolo; Gabriele Sclauzero; Ari P Seitsonen; Alexander Smogunov; Paolo Umari & Renata M Wentzcovitch (2009). "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials". Journal of Physics: Condensed Matter. 21 (39): 395502. arXiv:0906.2569. Bibcode:2009JPCM...21M5502G. doi:10.1088/0953-8984/21/39/395502. PMID 21832390. S2CID 5846317.
- ^ P. Giannozzi; O. Andreussi; T. Brumme; O. Bunau; M. Buongiorno Nardelli; M. Calandra; R. Car; C. Cavazzoni; D. Ceresoli; M. Cococcioni; N. Colonna; I. Carnimeo; A. Dal Corso; S. de Gironcoli; P. Delugas; R. A. DiStasio Jr.; A. Ferretti; A. Floris; G. Fratesi; G. Fugallo; R. Gebauer; U. Gerstmann; F. Giustino; T. Gorni; J. Jia; M. Kawamura; H.-Y. Ko; A. Kokalj; E. Küçükbenli; M. Lazzeri; M. Marsili; N. Marzari; F. Mauri; N. L. Nguyen; H.-V. Nguyen; A. Otero-de-la-Roza; L. Paulatto; S. Poncé; D. Rocca; R. Sabatini; B. Santra; M. Schlipf; A. P. Seitsonen; A. Smogunov; I. Timrov; T. Thonhauser; P. Umari; N. Vast; X. Wu & S. Baroni (2017). "Advanced capabilities for materials modelling with Quantum ESPRESSO". Journal of Physics: Condensed Matter. 29 (46): 465901. arXiv:1709.10010. Bibcode:2017JPCM...29T5901G. doi:10.1088/1361-648X/aa8f79. PMID 29064822. S2CID 3950531.