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

• Published in: arXiv.org 2009-07
• Main Authors: Giannozzi, P, Baroni, S, Bonini, N, Calandra, M, Car, R, Cavazzoni, C, Ceresoli, D, Chiarotti, G L, Cococcioni, m, Dabo, I, A Dal Corso, Fabris, S, Fratesi, G, de Gironcoli, S, Gebauer, R, Gerstmann, U, Gougoussis, C, Kokalj, A, Lazzeri, M, Martin-Samos, L, Marzari, N, Mauri, F, Mazzarello, R, Paolini, S, Pasquarello, A, Paulatto, L, Sbraccia, C, Scandolo, S, Sclauzero, G, Seitsonen, A P, Smogunov, A, Umari, P, Wentzcovitch, R M
• Format: Article
• Language: English
• Subjects: Algorithms; Coffee; Computer simulation; Density functional theory; Electronic structure; Innovations; Modelling; Open source software; Optimization; Plane waves; Pseudopotentials; Researchers; Source code
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.0906.2569

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). Quantum 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 inter-operable 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.