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Title: Density-fitted singles and doubles coupled cluster on graphics processing units

We adapt an algorithm for singles and doubles coupled cluster (CCSD) that uses density fitting (DF) or Cholesky decomposition (CD) in the construction and contraction of all electron repulsion integrals (ERI s) for use on heterogeneous compute nodes consisting of a multicore CPU and at least one graphics processing unit (GPU). The use of approximate 3-index ERI s ameliorates two of the major difficulties in designing scientific algorithms for GPU s: (i) the extremely limited global memory on the devices and (ii) the overhead associated with data motion across the PCI bus. For the benzene trimer described by an aug-cc-pVDZ basis set, the use of a single NVIDIA Tesla C2070 (Fermi) GPU accelerates a CD-CCSD computation by a factor of 2.1, relative to the multicore CPU-only algorithm that uses 6 highly efficient Intel core i7-3930K CPU cores. The use of two Fermis provides an acceleration of 2.89, which is comparable to that observed when using a single NVIDIA Kepler K20c GPU (2.73).
 [1] ;  [2] ;  [1]
  1. Georgia Institute of Technology, Atlanta
  2. ORNL
Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Molecular Physics; Journal Volume: TBD
Research Org:
Oak Ridge National Laboratory (ORNL); Center for Nanophase Materials Sciences; Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org:
SC USDOE - Office of Science (SC)
Country of Publication:
United States