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research article

Quantum ESPRESSO toward the exascale

Giannozzi, Paolo
•
Baseggio, Oscar
•
Bonfa, Pietro
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April 21, 2020
Journal Of Chemical Physics

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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Type
research article
DOI
10.1063/5.0005082
Web of Science ID

WOS:000529233100003

Author(s)
Giannozzi, Paolo
Baseggio, Oscar
Bonfa, Pietro
Brunato, Davide
Car, Roberto
Carnimeo, Ivan
Cavazzoni, Carlo
de Gironcoli, Stefano
Delugas, Pietro
Ruffino, Fabrizio Ferrari
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Date Issued

2020-04-21

Publisher

AMER INST PHYSICS

Published in
Journal Of Chemical Physics
Volume

152

Issue

15

Article Number

154105

Subjects

Chemistry, Physical

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Physics, Atomic, Molecular & Chemical

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Chemistry

•

Physics

•

phonon dispersions

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lattice-dynamics

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pseudopotentials

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turbotddft

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database

•

program

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
May 14, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/168751
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