Quantum Chemistry in Dataflow: Density-Fitting MP2

J Chem Theory Comput. 2017 Nov 14;13(11):5265-5272. doi: 10.1021/acs.jctc.7b00649. Epub 2017 Oct 20.

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.