Chemistry, Electrical and Computer Engineering, Ames Laboratory
Journal or Book Title
Journal of Chemical Theory and Computation
An implementation is presented of an uncontracted Rys quadrature algorithm for electron repulsion integrals, including up to g functions on graphical processing units (GPUs). The general GPU programming model, the challenges associated with implementing the Rys quadrature on these highly parallel emerging architectures, and a new approach to implementing the quadrature are outlined. The performance of the implementation is evaluated for single and double precision on two different types of GPU devices. The performance obtained is on par with the matrix−vector routine from the CUDA basic linear algebra subroutines (CUBLAS) library.
American Chemical Society
Asadchev, Andrey; Allada, Veerendra; Felder, Jacob; Bode, Brett M.; Gordon, Mark S.; and Windus, Theresa Lynn, "Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units" (2010). Chemistry Publications. 538.