Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units

TitleUncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units
Publication TypeJournal Article
Year of Publication2010
AuthorsAsadchev A, Allada V, Felder J, Bode BM, Gordon MS, Windus TL
Journal TitleJournal of Chemical Theory and Computation
Volume6
Pages696-704
Date Published05/01
ISBN Number1549-9618
Accession NumberISI:000275189400009
Keywords2-electron integral evaluation, cartesian gaussian functions, COMPUTATION, electron repulsion integrals, quantum-chemistry, recurrence relations
Abstract

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.

URL<Go to ISI>://000275189400009
DOI10.1021/Ct9005079