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Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

Cornell Affiliated Author(s)

Author

M.A. Watson
R. Olivares-Amaya
R.G. Edgar
Tomas Arias
A. Aspuru-Guzik

Abstract

Graphical processing units are now being used with dramatic effect to accelerate quantum chemistry calculations. However, early work exposed challenges involving memory bottlenecks and insufficient numerical precision. This research effort addresses those issues, proposing two new tools for accelerating matrix multiplications of arbitrary size where single-precision accuracy is not enough. © 2010, IEEE. All rights reserved.

Date Published

Journal

Computing in Science and Engineering

Volume

12

Issue

4

Number of Pages

40-51,

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85008053893&doi=10.1109%2fMCSE.2010.29&partnerID=40&md5=85914cf3c10cfcffc023b5f5d5edcc61

DOI

10.1109/MCSE.2010.29

Group (Lab)

Tomas Arias Group

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