Quantum ESPRESSO toward the exascale

Paolo Giannozzi; Oscar Baseggio; Pietro Bonfà; Davide Brunato; Roberto Car; Ivan Carnimeo; Carlo Cavazzoni; Stefano De Gironcoli; Pietro Delugas; Fabrizio Ferrari Ruffino; Andrea Ferretti; Nicola Marzari; Iurii Timrov; Andrea Urru; Stefano Baroni

doi:10.1063/5.0005082

Quantum ESPRESSO toward the exascale

Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà, Davide Brunato, Roberto Car, Ivan Carnimeo, Carlo Cavazzoni, Stefano De Gironcoli, Pietro Delugas, Fabrizio Ferrari Ruffino, Andrea Ferretti, Nicola Marzari, Iurii Timrov, Andrea Urru, Stefano Baroni

Research output: Contribution to journal › Article › peer-review

1118 Scopus citations

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.

Original language	English (US)
Article number	154105
Journal	Journal of Chemical Physics
Volume	152
Issue number	15
DOIs	https://doi.org/10.1063/5.0005082
State	Published - Apr 21 2020

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/5.0005082

Cite this

@article{cb3f683212794d538b3ebdaeb39008f8,

title = "Quantum ESPRESSO toward the exascale",

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.",

author = "Paolo Giannozzi and Oscar Baseggio and Pietro Bonf{\`a} and Davide Brunato and Roberto Car and Ivan Carnimeo and Carlo Cavazzoni and {De Gironcoli}, Stefano and Pietro Delugas and {Ferrari Ruffino}, Fabrizio and Andrea Ferretti and Nicola Marzari and Iurii Timrov and Andrea Urru and Stefano Baroni",

note = "Publisher Copyright: {\textcopyright} 2020 Author(s).",

year = "2020",

month = apr,

day = "21",

doi = "10.1063/5.0005082",

language = "English (US)",

volume = "152",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "15",

}

TY - JOUR

T1 - Quantum ESPRESSO toward the exascale

AU - Giannozzi, Paolo

AU - Baseggio, Oscar

AU - Bonfà, Pietro

AU - Brunato, Davide

AU - Car, Roberto

AU - Carnimeo, Ivan

AU - Cavazzoni, Carlo

AU - De Gironcoli, Stefano

AU - Delugas, Pietro

AU - Ferrari Ruffino, Fabrizio

AU - Ferretti, Andrea

AU - Marzari, Nicola

AU - Timrov, Iurii

AU - Urru, Andrea

AU - Baroni, Stefano

PY - 2020/4/21

Y1 - 2020/4/21

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85084286316&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85084286316&partnerID=8YFLogxK

U2 - 10.1063/5.0005082

DO - 10.1063/5.0005082

M3 - Article

C2 - 32321275

AN - SCOPUS:85084286316

SN - 0021-9606

VL - 152

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

M1 - 154105

ER -

Quantum ESPRESSO toward the exascale

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this