Advanced capabilities for materials modelling with Quantum ESPRESSO

Giannozzi, P;Andreussi, O;Brumme, T;Bunau, O;Baroni, S;et.al.
(2017) Journal of Physics: Condensed Matter — Vol. 29, n° 46, p. 465901 (2017)

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Authors
  • Giannozzi, Porcid-logoDepartment of Mathematics, Computer Science, and Physics, University of Udine, via delle Scienze 206, I-33100 Udine, Italy
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  • Andreussi, OInstitute of Computational Sciences, Università della Svizzera Italiana, Lugano, Switzerland
    Author
  • Brumme, TWilhelm-Ostwald-Institute of Physical and Theoretical Chemistry, Leipzig University, Linnéstr. 2, D-04103 Leipzig, Germany
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  • Bunau, OIMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, France
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  • Poncé, Samuelorcid-logoUCLouvain
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  • Baroni, Sorcid-logoSISSA-Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy
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Abstract
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new ethodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
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Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., et al. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46), 465901. https://doi.org/10.1088/1361-648x/aa8f79 (Original work published 2017)