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Advanced capabilities for materials modelling with Quantum ESPRESSO

P. Giannozzi 1, * Oliviero Andreussi 2 T Brumme 3 O. Bunau 4 M. Buongiorno Nardelli 5 M. Calandra 6 R Car 7 C Cavazzoni 8 D Ceresoli 9 M Cococcioni 2 N Colonna 2 I Carnimeo 1 A. Dal Corso 10, 11 S Baroni 10 S. de Gironcoli 12, 11 P Delugas 10 R.A. Di Stasio Jr. 13 A Ferretti 14 A Floris 15 G. Fratesi 16 G. Fugallo 17 R Gebauer 18 U. Gerstmann 19 F Giustino 20 T Gorni 21 J Jia 13 M Kawamura 22 H-Y Ko 7 A Kokalj 23 E Küçükbenli 10 M. Lazzeri 4 M. Marsili 24 Nicola Marzari 2 F. Mauri 25 N.L. Nguyen 2 A Otero-De-La-Roza 26 L. Paulatto 6 S Poncé 27 D. Rocca 28 R. Sabatini 29 B. Santra 7 M. Schlipf 30 A.P. Seitsonen 31 A. Smogunov 32 I. Timrov 33 T Thonhauser 34 P Umari 11 N. Vast 35 X Wu 36 H.-V. Nguyen 37
* Corresponding author
27 Department of Materials, Oxford
Department of Materials
32 GMT - Groupe Modélisation et Théorie
IRAMIS - Institut Rayonnement Matière de Saclay, SPEC - UMR3680 - Service de physique de l'état condensé
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 methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
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P. Giannozzi, Oliviero Andreussi, T Brumme, O. Bunau, M. Buongiorno Nardelli, et al.. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, IOP Publishing, 2017, 29, pp.465901. ⟨10.1088/1361-648X/aa8f79⟩. ⟨cea-01634887⟩



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