Title :
Graphical Processing Units for Quantum Chemistry
Author :
Ufimtsev, Ivan S. ; Martinez, T.J.
Author_Institution :
Univ. of Illinois at Urbana-Champaign, Champaign, IL
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.
Keywords :
chemistry computing; computer graphics; electronic structure; floating point arithmetic; quantum chemistry; software performance evaluation; algorithm performance; electronic structure theory; floating-point operations; graphical processing units; memory bandwidth; quantum chemistry; single-precision accuracy; Arithmetic; Chemicals; Chemistry; Computer architecture; Computer interfaces; Hardware; Quantum computing; Quantum mechanics; Samarium; Yarn; Coulomb repulsion; Gaussian integrals; graphics processing unit; novel architectures; quantum chemistry;
Journal_Title :
Computing in Science Engineering
DOI :
10.1109/MCSE.2008.148
