Quantum ESPRESSO toward the exascale.

Giannozzi P; Baseggio O; Bonfà 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

doi:10.1063/5.0005082

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Journal article

Quantum ESPRESSO toward the exascale.

Giannozzi P Dipartimento di Scienze Matematiche, Informatiche e Fisiche, Università di Udine, via delle Scienze 206, I-33100 Udine, Italy, European Union.
Baseggio O SISSA - Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy, European Union.
Bonfà P Dipartimento di Scienze Matematiche, Fisiche e Informatiche, Università di Parma, Parco Area delle Scienze 7/A, I-43124 Parma, Italy, European Union.
Brunato D SISSA - Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy, European Union.
Car R Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Carnimeo I SISSA - Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy, European Union.
Cavazzoni C Quantum ESPRESSO Foundation, Cambridge Road Ind Estate, Milton, Cambridge CB24 6AZ, United Kingdom.
de Gironcoli S CNR-IOM, Istituto dell'Officina dei Materiali, SISSA, I-34136 Trieste, Italy, European Union.
Delugas P Quantum ESPRESSO Foundation, Cambridge Road Ind Estate, Milton, Cambridge CB24 6AZ, United Kingdom.
Ferrari Ruffino F CNR-IOM, Istituto dell'Officina dei Materiali, SISSA, I-34136 Trieste, Italy, European Union.
Ferretti A Centro S3, CNR-Istituto Nanoscienze, via Campi 213/A, I-41125 Modena, Italy, European Union.
Marzari N Quantum ESPRESSO Foundation, Cambridge Road Ind Estate, Milton, Cambridge CB24 6AZ, United Kingdom.
Timrov I Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
Urru A SISSA - Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy, European Union.
Baroni S CNR-IOM, Istituto dell'Officina dei Materiali, SISSA, I-34136 Trieste, Italy, European Union.

2020-04-24

Published in:

The Journal of chemical physics. - 2020

Physical and Theoretical Chemistry

General Physics and Astronomy

English 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.

Language

English

Open access status

bronze

Identifiers

DOI 10.1063/5.0005082
PMID 32321275

Persistent URL

https://sonar.ch/global/documents/20498

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