Graphical Processing Units for Quantum Chemistry

I. S. Ufimtsev, T. J. Martinez
University of Illinois at Urbana-Champaign
Computing in Science & Engineering In Computing in Science & Engineering, Vol. 10, No. 6. (17 October 2008), pp. 26-34


   title={Graphical Processing Units for Quantum Chemistry},

   author={Ufimtsev, I.S. and Mart{‘i}nez, T.J.},

   journal={Computing in Science & Engineering},








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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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