Imperial College London
Professor Wayne Luk

ProfessorWayneLuk

Faculty of Engineering, Department of Computing

Professor of Computer Engineering
 
 
 
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Contact

 

+44 (0)20 7594 8313w.luk Website

 
 
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Location

 

434Huxley BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Cooper:2017:10.1021/acs.jctc.7b00649,
author = {Cooper, B and Girdlestone, S and Burovskiy, P and Gaydadjiev, G and Averbukh, V and Knowles, PJ and Luk, W},
doi = {10.1021/acs.jctc.7b00649},
journal = {Journal of Chemical Theory and Computation},
pages = {5265--5272},
title = {Quantum Chemistry in Dataflow: Density-Fitting MP2.},
url = {http://dx.doi.org/10.1021/acs.jctc.7b00649},
volume = {13},
year = {2017}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Cooper,B
AU  - Girdlestone,S
AU  - Burovskiy,P
AU  - Gaydadjiev,G
AU  - Averbukh,V
AU  - Knowles,PJ
AU  - Luk,W
DO  - 10.1021/acs.jctc.7b00649
EP  - 5272
PY  - 2017///
SN  - 1549-9618
SP  - 5265
TI  - Quantum Chemistry in Dataflow: Density-Fitting MP2.
T2  - Journal of Chemical Theory and Computation
UR  - http://dx.doi.org/10.1021/acs.jctc.7b00649
UR  - http://hdl.handle.net/10044/1/54091
VL  - 13
ER  -
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