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research article
Quantum ESPRESSO toward the exascale
April 21, 2020
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.
Type
research article
Web of Science ID
WOS:000529233100003
Authors
Giannozzi, Paolo
•
Baseggio, Oscar
•
Bonfa, Pietro
•
Brunato, Davide
•
Car, Roberto
•
Carnimeo, Ivan
•
Cavazzoni, Carlo
•
de Gironcoli, Stefano
•
Delugas, Pietro
•
Ruffino, Fabrizio Ferrari
Publication date
2020-04-21
Publisher
Published in
Volume
152
Issue
15
Article Number
154105
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
May 14, 2020
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