We review the status of the Quantum ESPRESSO software suite for electronic-structure calculations based on plane waves, pseudopotentials, and density-functional theory. We highlight the recent developments in the porting to GPUs of the main codes, using an approach based on OpenACC and CUDA Fortran offloading. We describe, in particular, the results achieved on linear-response codes, which are one of the distinctive features of the Quantum ESPRESSO suite. We also present extensive performance benchmarks on different GPU-accelerated architectures for the main codes of the suite.

I. Carnimeo, F. Affinito, S. Baroni, O. Baseggio, L. Bellentani, R. Bertossa, P. D. Delugas, F. Ferrari Ruffino, S. Orlandini, F. Spiga, and P. Giannozzi, QUANTUM ESPRESSO: One Further Step toward the Exascale, J. Chem. Theory Comput. 2023, 19, 20, 6992–7006 (2023)

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Copyright © 2023 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0.

DOI: 10.1021/acs.jctc.3c00249