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 in	The 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
Language	English
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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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.
AbstractList	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.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. 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.
Author	Brunato, Davide Delugas, Pietro Car, Roberto Baseggio, Oscar Baroni, Stefano de Gironcoli, Stefano Ferretti, Andrea Carnimeo, Ivan Marzari, Nicola Ferrari Ruffino, Fabrizio Giannozzi, Paolo Bonfà, Pietro Urru, Andrea Timrov, Iurii Cavazzoni, Carlo
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Snippet	Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory,...
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SubjectTerms	Accelerators Coffee Computer simulation Density functional theory Hardware Laptop computers Parallel computers Physics Plane waves Pseudopotentials
Title	Quantum ESPRESSO toward the exascale
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