Authors
Paolo Giannozzi, Oliviero Andreussi, Thomas Brumme, Oana Bunau, M Buongiorno Nardelli, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Matteo Cococcioni, Nicola Colonna, Ivan Carnimeo, Andrea Dal Corso, Stefano de Gironcoli, Pietro Delugas, RA DiStasio, Andrea Ferretti, Andrea Floris, Guido Fratesi, Giorgia Fugallo, Ralph Gebauer, Uwe Gerstmann, Feliciano Giustino, Tommaso Gorni, J Jia, M Kawamura, HY Ko, Anton Kokalj, Emine Küçükbenli, Michele Lazzeri, Margherita Marsili, Nicola Marzari, Francesco Mauri, NL Nguyen, HV Nguyen, Alberto Otero-de-la-Roza, Lorenzo Paulatto, Samuel Poncé, D Rocca, Riccardo Sabatini, Biswajit Santra, Martin Schlipf, AP Seitsonen, Alexander Smogunov, Iurii Timrov, Timo Thonhauser, Paolo Umari, Nathalie Vast, Xifang Wu, Stefano Baroni
Publication date
2017/10/24
Journal
Journal of physics: Condensed matter
Volume
29
Issue
46
Pages
465901
Publisher
IOP Publishing
Description
Q uantum 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. Q uantum 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 methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external …
Total citations
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Scholar articles
P Giannozzi, O Andreussi, T Brumme, O Bunau… - Journal of physics: Condensed matter, 2017