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Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units
July/August 2010 (vol. 12 no. 4)
pp. 40-51
ASCII Text
x 
 
Mark Watson, Roberto Olivares-Amaya, Richard G. Edgar, Alan Aspuru-Guzik, "Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units," Computing in Science and Engineering, vol. 12, no. 4, pp. 40-51, July/August, 2010.
 
 
BibTex
x
 
@article{ 10.1109/MCSE.2010.29,
author = {Mark Watson and Roberto Olivares-Amaya and Richard G. Edgar and Alan Aspuru-Guzik},
title = {Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units},
journal ={Computing in Science and Engineering},
volume = {12},
number = {4},
issn = {1521-9615},
year = {2010},
pages = {40-51},
doi = {http://doi.ieeecomputersociety.org/10.1109/MCSE.2010.29},
publisher = {IEEE Computer Society},
address = {Los Alamitos, CA, USA},
}
 
 
RefWorks Procite/RefMan/Endnote
x 
 
TY - MGZN
JO - Computing in Science and Engineering
TI - Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units
IS - 4
SN - 1521-9615
SP40
EP51
EPD - 40-51
A1 - Mark Watson,
A1 - Roberto Olivares-Amaya,
A1 - Richard G. Edgar,
A1 - Alan Aspuru-Guzik,
PY - 2010
KW - chemistry
KW - quantum calculations
KW - graphical processing units
VL - 12
JA - Computing in Science and Engineering
ER -
 
Mark Watson, Harvard University, Cambridge
Roberto Olivares-Amaya, Harvard University, Cambridge
Richard G. Edgar, Harvard University, Cambridge
Alan Aspuru-Guzik, Harvard University, Cambridge
Graphical processing units are now being used with dramatic effect to accelerate quantum chemistry applications. The authors give a brief introduction to electronic structure methods and describe their efforts to accelerate a correlated quantum chemistry code. They propose and analyze two new tools for accelerating matrix-multiplications where single-precision accuracy is insuffcient.

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Index Terms:
chemistry, quantum calculations, graphical processing units
Citation:
Mark Watson, Roberto Olivares-Amaya, Richard G. Edgar, Alan Aspuru-Guzik, "Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units," Computing in Science and Engineering, vol. 12, no. 4, pp. 40-51, July-Aug. 2010, doi:10.1109/MCSE.2010.29
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