Logo del repository
  1. Home
 
Opzioni

Quantum ESPRESSO: One Further Step toward the Exascale

Carnimeo, Ivan
•
Affinito, Fabio
•
Baroni, Stefano
altro
Giannozzi, Paolo
2023
  • journal article

Periodico
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Abstract
We review the statusof the Quantum ESPRESSO softwaresuite for electronic-structure calculations based on plane waves,pseudopotentials, and density-functional theory. We highlight therecent developments in the porting to GPUs of the main codes, usingan approach based on OpenACC and CUDA Fortran offloading.We describe, in particular, the results achieved on linear-responsecodes, which are one of the distinctive features of the QuantumESPRESSO suite. We also present extensive performance benchmarkson different GPU-accelerated architectures for the main codes of thesuite.
DOI
10.1021/acs.jctc.3c00249
WOS
WOS:001040453000001
Archivio
https://hdl.handle.net/20.500.11767/136990
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85167833954
Diritti
open access
Soggetti
  • Settore FIS/03 - Fisi...

google-scholar
Get Involved!
  • Source Code
  • Documentation
  • Slack Channel
Make it your own

DSpace-CRIS can be extensively configured to meet your needs. Decide which information need to be collected and available with fine-grained security. Start updating the theme to match your nstitution's web identity.

Need professional help?

The original creators of DSpace-CRIS at 4Science can take your project to the next level, get in touch!

Realizzato con Software DSpace-CRIS - Estensione mantenuta e ottimizzata da 4Science

  • Impostazioni dei cookie
  • Informativa sulla privacy
  • Accordo con l'utente finale
  • Invia il tuo Feedback