title: Acceleration of Electron Repulsion Integral Evaluation on Graphics Processing Units via Use of Recurrence Relations.
abstract: Electron repulsion integral (ERI) calculation on graphical processing units (GPUs) can significantly accelerate quantum chemical calculations. Herein, the ab initio self-consistent-field (SCF) calculation is implemented on GPUs using recurrence relations, which is one of the fastest ERI evaluation algorithms currently available. A direct-SCF scheme to assemble the Fock matrix efficiently is presented, wherein ERIs are evaluated on-the-fly to avoid CPU-GPU data transfer, a well-known architectural bottleneck in GPU specific computation. Realized speedups on GPUs reach 10-100 times relative to traditional CPU nodes, with accuracies of better than 1 × 10(-7) for systems with more than 4000 basis functions.
authors.affiliation: Department of Chemistry and Quantum Theory Project, 2328 New Physics Building, P. O. Box 118435, University of Florida, Gainesville, Florida 32611-8435, United States.
authors.forename: Yipu
authors.initials: Y
authors.lastname: Miao
authors.affiliation: Department of Chemistry and Quantum Theory Project, 2328 New Physics Building, P. O. Box 118435, University of Florida, Gainesville, Florida 32611-8435, United States.
authors.forename: Kenneth M
authors.initials: KM
authors.lastname: Merz