Quantum ESPRESSO toward the exascale

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...

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Published inThe Journal of chemical physics Vol. 152; no. 15; pp. 154105 - 154115
Main Authors 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
Format Journal Article
LanguageEnglish
Published United States American Institute of Physics 21.04.2020
Subjects
Accelerators
Coffee
Computer simulation
Density functional theory
Hardware
Laptop computers
Parallel computers
Physics
Plane waves
Pseudopotentials
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Summary: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.
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ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0005082