title: Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units.
abstract: We present an efficient implementation of ab initio self-consistent field (SCF) energy and gradient calculations that run on Compute Unified Device Architecture (CUDA) enabled graphical processing units (GPUs) using recurrence relations. We first discuss the machine-generated code that calculates the electron-repulsion integrals (ERIs) for different ERI types. Next we describe the porting of the SCF gradient calculation to GPUs, which results in an acceleration of the computation of the first-order derivative of the ERIs. However, only s, p, and d ERIs and s and p derivatives could be executed simultaneously on GPUs using the current version of CUDA and generation of NVidia GPUs using a previously described algorithm [Miao and Merz J. Chem. Theory Comput. 2013, 9, 965-976.]. Hence, we developed an algorithm to compute f type ERIs and d type ERI derivatives on GPUs. Our benchmarks shows the performance GPU enable ERI and ERI derivative computation yielded speedups of 10-18 times relative to traditional CPU execution. An accuracy analysis using double-precision calculations demonstrates that the overall accuracy is satisfactory for most applications.
authors.affiliation: Department of Chemistry Quantum Theory Project, University of Florida , 2328 New Physics Building, Gainesville, Florida 32611-8435, United States.|Department of Chemistry and Department of Biochemistry and Molecular Biology, Michigan State University , 578 S. Shaw Lane, East Lansing, Michigan 48824-1322, United States.
authors.forename: Yipu
authors.initials: Y
authors.lastname: Miao
authors.affiliation: Department of Chemistry Quantum Theory Project, University of Florida , 2328 New Physics Building, Gainesville, Florida 32611-8435, United States.|Department of Chemistry and Department of Biochemistry and Molecular Biology, Michigan State University , 578 S. Shaw Lane, East Lansing, Michigan 48824-1322, United States.
authors.forename: Kenneth M
authors.initials: KM
authors.lastname: Merz
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D004583:Electrons