Quantum Chemistry in Dataflow

Density-Fitting MP2

Journal article (2017)

Authors

Bridgette Cooper Imperial College London
Stephen Girdlestone Maxeler Technologies
Pavel Burovskiy Maxeler Technologies
G. Gaydadjiev Maxeler Technologies
Vitali Averbukh Imperial College London
Peter J. Knowles Cardiff University
Wayne Luk Imperial College London
Affiliation
External organisation
More Info
expand_more

Published Date

14-11-2017

Language

English

Reuse Rights

Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.

Affiliation

External organisation

Abstract

We demonstrate the use of dataflow technology in the computation of the correlation energy in molecules at the Møller-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.