Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order

Andreas Erbs Hillers-Bendtsen*, Frederik Ørsted Kjeldal, Nicolai Machholdt Høyer, Magnus Bukhave Johansen, Theo Juncker von Buchwald, Phillip Gustav Iuel Lunøe Dünweber, Lars Henrik Olsen, Frank Jensen, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

We describe an efficient implementation of cluster perturbation and Møller-Plesset Lagrangian energy series through the fifth order that targets the coupled cluster singles and doubles energy utilizing the resolution of the identity approximation. We illustrate the computational performance of the implementation by performing ground state energy calculations on systems with up to 1200 basis functions using a single node and by comparison to conventional coupled cluster singles and doubles calculations. We further show that our hybrid message passing interface/open multiprocessing parallel implementation that also utilizes graphical processing units can be used to obtain fifth order energies on systems with almost 1200 basis functions with a 90 min “time to solution” running on Frontier at Oak Ridge National Laboratory.

Original languageEnglish
Article number184111
JournalJournal of Chemical Physics
Volume161
Issue number18
Number of pages20
ISSN0021-9606
DOIs
Publication statusPublished - 2024

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