title: Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation.
abstract: We demonstrate the use of graphical processing units (GPUs) to carry out complete self-consistent-field calculations for molecules with as many as 453 atoms (2131 basis functions). Speedups ranging from 28× to 650× are achieved as compared to a mature third-party quantum chemistry program (GAMESS) running on a traditional CPU. The computational organization used to construct the Coulomb and exchange operators is discussed. We also present results using three GPUs in parallel, combining coarse and fine-grained parallelism.
authors.affiliation: Department of Chemistry and The Beckman Institute, University of Illinois, Urbana, Illinois 61801.
authors.forename: Ivan S
authors.initials: IS
authors.lastname: Ufimtsev
authors.affiliation: Department of Chemistry and The Beckman Institute, University of Illinois, Urbana, Illinois 61801.
authors.forename: Todd J
authors.initials: TJ
authors.lastname: Martinez