<scp>Quantum ESPRESSO</scp>: One Further Step toward the Exascale-Reference-Cited by-同舟云学术

Quantum ESPRESSO: One Further Step toward the Exascale

Published:2023-07-31 Issue:20 Volume:19 Page:6992-7006
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Carnimeo Ivan¹^ORCID,Affinito Fabio²,Baroni Stefano¹³,Baseggio Oscar¹,Bellentani Laura²,Bertossa Riccardo¹^ORCID,Delugas Pietro Davide¹,Ruffino Fabrizio Ferrari³,Orlandini Sergio⁴,Spiga Filippo⁵,Giannozzi Paolo³⁶

Affiliation:

1. SISSA, Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy

2. CINECA, Via Magnanelli 6/3, 40033 Casalecchio di Reno, BO, Italy

3. CNR-IOM Istituto dell’Officina dei Materiali, area SISSA, via Bonomea 265, 34136 Trieste, Italy

4. CINECA, Via dei Tizi 6/b, 00185 Roma, RM, Italy

5. NVIDIA Corporation, 2788 San Tomas Expressway, Santa Clara, California 95051, United States

6. Dipartimento di Scienze Matematiche, Informatiche e Fisiche (DMIF), Università degli Studi di Udine, via delle Scienze 206, 33100 Udine, Italy

Funder

Ministero dell'Universit? e della Ricerca

HORIZON EUROPE Digital, Industry and Space

National Centre for HPC, Big Data, and Quantum Computing

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00249

Reference56 articles.

1. https://www.top500.org (last access Jun, 7th 2023).

2. QuantumESPRESSO toward the exascale

3. Advanced capabilities for materials modelling with Quantum ESPRESSO

4. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

5. First-principles codes for computational crystallography in the Quantum-ESPRESSO package

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