Graphical Processing Units for Quantum Chemistry

descriptionPublicationkeyboard_double_arrow_right Article 01 Nov 2008Publisher:Institute of Electrical and Electronics Engineers (IEEE)Journal:Computing in Science & Engineering, volume 10, pages 26-34 (issn: 1521-9615,

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Authors: Ivan S. Ufimtsev; Todd J. Martínez;

doi: 10.1109/mcse.2008.148

Graphical Processing Units for Quantum Chemistry

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Abstract

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.

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University of Illinois at Urbana Champaign
United States
University of Illinois System
United States

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