Quantum Chemistry in Dataflow: Density-Fitting MP2

Bridgette Cooper*, Stephen Girdlestone, Pavel Burovskiy, Georgi Gaydadjiev, Vitali Averbukh, Peter J. Knowles, Wayne Luo

*Bijbehorende auteur voor dit werk

Onderzoeksoutput: ArticleAcademicpeer review

9 Citaten (Scopus)


We demonstrate the use of dataflow technology in the computation of the correlation energy in molecules at the Moller-Plesset perturbation theory (MP2) level. Specifically, we benchmark density fitting (DF)-MP2 for as many as 168 atoms (in valinomycin) and show that speed-ups between 3 and 3.8 times can be achieved when compared to the MOLPRO package run on a single CPU. Acceleration is achieved by offloading the matrix multiplications steps in DF-MP2 to Dataflow Engines (DFEs). We project that the acceleration factor could be as much as 24 with the next generation of DFEs.

Originele taal-2English
Pagina's (van-tot)5265-5272
Aantal pagina's8
TijdschriftJournal of Chemical Theory and Computation
Nummer van het tijdschrift11
StatusPublished - nov.-2017
Extern gepubliceerdJa

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