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

**Paolo Giannozzi****Stefano Baroni****Nicola Bonini****Matteo Calandra****Roberto Car****Carlo Cavazzoni****Davide Ceresoli****Guido L. Chiarotti****Matteo Cococcioni****Ismaila Dabo****Stefano de Gironcoli****Guido Fratesi****Ralph Gebauer****U. Gerstmann****C. Gougoussis****Anton Kokalj****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**

CiteWeb id: 20090000054

CiteWeb score: 6080

DOI: 10.1088/0953-8984/21/39/395502

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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- infoscience.epfl.ch/record/141807
- www.researchgate.net/profile/Davide_Ceresoli/publication/230973440_QUANTUM_ESPRESSO_a_modular_and_open-source_software_project_for_quantum_simulations_of_materials/links/0fcfd507425f511f99000000.pdf?disableCoverPage=true

Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L. Chiarotti, Matteo Cococcioni, Ismaila Dabo, Stefano de Gironcoli, Guido Fratesi, Ralph Gebauer, U. Gerstmann, C. Gougoussis, Anton Kokalj, 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,

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