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Graphical Processing Units for Quantum Chemistry

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2 Author(s)
Ivan S. Ufimtsev ; University of Illinois at Urbana-Champaign ; Todd J. Martínez

The paper provide a brief overview of electronic structure theory and details the implementation of quantum chemistry methods on a graphical processing unit. The paper 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.

Published in:

Computing in Science & Engineering  (Volume:10 ,  Issue: 6 )