Quantum Chemistry in Dataflow: Density-Fitting MP2.
File(s)
Accepted version
Author(s)
Type
Journal Article
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.
Date Issued
2017-11-14
Date Acceptance
2017-10-11
Citation
Journal of Chemical Theory and Computation, 2017, 13 (11), pp.5265-5272
ISSN
1549-9618
Publisher
American Chemical Society
Start Page
5265
End Page
5272
Journal / Book Title
Journal of Chemical Theory and Computation
Volume
13
Issue
11
Copyright Statement
Copyright © 2017 American Chemical Society
Subjects
0307 Theoretical And Computational Chemistry
Chemical Physics
Publication Status
Published