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Tytuł:
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Quantum ESPRESSO toward the exascale.
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Autorzy:
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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
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Temat:
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ESPRESSO
PARALLEL computers
PLANE wavefronts
CHEMICAL structure
COMPUTER programming
LAPTOP computers
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Źródło:
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Journal of Chemical Physics; 4/21/2020, Vol. 152 Issue 15, p1-11, 11p, 1 Diagram, 1 Graph
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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. [ABSTRACT FROM AUTHOR]
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