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Quantum ESPRESSO toward the exascale

Author(s): Giannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro; Brunato, Davide; Car, Roberto; et al

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Abstract: Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, from laptops to massively parallel computers, as well as for the breadth of its applications. In this paper, we present a motivation and brief review of the ongoing effort to port Quantum ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way toward exascale computing.
Publication Date: 17-Apr-2020
Electronic Publication Date: 17-Apr-2020
Citation: Giannozzi, Paolo, Baseggio, Oscar, Bonfà, Pietro, Brunato, Davide, Car, Roberto, Carnimeo, Ivan, Cavazzoni, Carlo, de Gironcoli, Stefano, Delugas, Pietro, Ferrari Ruffino, Fabrizio, Ferretti, Andrea, Marzari, Nicola, Timrov, Iurii, Urru, Andrea, Baroni, Stefano. (2020). Quantum ESPRESSO toward the exascale. The Journal of Chemical Physics, 152 (15), 10.1063/5.0005082
DOI: doi:10.1063/5.0005082
ISSN: 0021-9606
EISSN: 1089-7690
Language: en
Type of Material: Journal Article
Journal/Proceeding Title: The Journal of Chemical Physics
Version: Author's manuscript

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