Cooper, B;
Girdlestone, S;
Burovskiy, P;
Gaydadjiev, G;
Averbukh, V;
Knowles, PJ;
Luo, W;
(2017)
Quantum Chemistry in Dataflow: Density-Fitting MP2.
Journal of Chemical Theory and Computation
, 13
(11)
pp. 5265-5272.
10.1021/acs.jctc.7b00649.
Preview |
Text
df-mp2DFE.pdf - Accepted Version Download (539kB) | Preview |
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.
Type: | Article |
---|---|
Title: | Quantum Chemistry in Dataflow: Density-Fitting MP2 |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1021/acs.jctc.7b00649 |
Publisher version: | http://doi.org/10.1021/acs.jctc.7b00649 |
Language: | English |
Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10052635 |
Archive Staff Only
![]() |
View Item |