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Q uantum ESPRESSO toward the exascale
- Source :
- The Journal of Chemical Physics, The Journal of chemical physics 152 (2020). doi:10.1063/5.0005082, info:cnr-pdr/source/autori:Giannozzi P.; Baseggio O.; Bonfa P.; Brunato D.; Car R.; Carnimeo I.; Cavazzoni C.; De Gironcoli S.; Delugas P.; Ferrari Ruffino F.; Ferretti A.; Marzari N.; Timrov I.; Urru A.; Baroni S./titolo:Quantum ESPRESSO toward the exascale/doi:10.1063%2F5.0005082/rivista:The Journal of chemical physics/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:152
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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.
- Subjects :
- pseudopotentials
turbotddft
lattice-dynamics
010304 chemical physics
Computer science
FOS: Physical sciences
General Physics and Astronomy
Computational Physics (physics.comp-ph)
010402 general chemistry
01 natural sciences
Exascale computing
Settore FIS/03 - Fisica della Materia
0104 chemical sciences
Computer Science::Hardware Architecture
phonon dispersions
Quantum ESPRESSO
Computer architecture
0103 physical sciences
program
Physical and Theoretical Chemistry
Physics - Computational Physics
Massively parallel
database
Subjects
Details
- Language :
- English
- ISSN :
- 10897690 and 00219606
- Volume :
- 152
- Issue :
- 15
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi.dedup.....5c10fb61be8f6cd3bccb4f185d8ee9bc
- Full Text :
- https://doi.org/10.1063/5.0005082