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Quantum ESPRESSO toward the exascale

Giannozzi, P.
•
Baseggio, O.
•
Bonfa, P.
altro
Baroni, S.
2020
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
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.
DOI
10.1063/5.0005082
WOS
WOS:000529233100003
Archivio
http://hdl.handle.net/20.500.11767/116835
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85084286316
Diritti
open access
Soggetti
  • Settore FIS/03 - Fisi...

Scopus© citazioni
229
Data di acquisizione
Jun 7, 2022
Vedi dettagli
Web of Science© citazioni
683
Data di acquisizione
Mar 15, 2024
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