Quantum ESPRESSO at the exascale

DOI

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudo-potentials, 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 towards exascale computing.

Identifier
DOI https://doi.org/10.24435/materialscloud:2020.0021/v1
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:p2-1h
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:331
Provenance
Creator 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
Publisher Materials Cloud
Contributor Giannozzi, Paolo
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/plain; application/gzip; text/markdown
Discipline Materials Science and Engineering