Journal
COMPUTING IN SCIENCE & ENGINEERING
Volume 10, Issue 6, Pages 26-34Publisher
IEEE COMPUTER SOC
DOI: 10.1109/MCSE.2008.148
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The authors provide a brief overview of electronic structure theory and detail their experiences implementing quantum chemistry methods on a graphical processing unit. They also analyze algorithm performance in terms of floating-point operations and memory bandwidth, and assess the adequacy of single-precision accuracy for quantum chemistry applications.
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