Scalability of correlated electronic structure calculations on parallel computers: A case study of the RI-MP2 method

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Abstract

The RI-MP2 method arises from the application of the `resolution of the identity' (RI) integral approximation to the second-order many-body perturbation theory (MP2). It provides a lower-cost alternative to the MP2 method, widely used in the computational chemistry community. This paper describes the implementation of the RI-MP2 method using the Global Array parallel programming model and analyzes its scalability, both with problem size and number of processors. Large-scale calculations are dominated by a parallel matrix multiplication, and scale quite well from 16 to 128 processors on an IBM RS/6000 SP system. It is estimated that exact MP2 calculations on the largest system reported here might take as much as 90 times longer than the RI-MP2 timings presented.

Original languageEnglish
Pages (from-to)945-963
Number of pages19
JournalParallel Computing
Volume26
Issue number7
DOIs
StatePublished - Jul 2000
Externally publishedYes

Funding

This research was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences Laboratory at the Pacific Northwest National Laboratory. The MSCF is funded by the Office of Biological and Environmental Research in the US Department of Energy. Pacific Northwest is operated by Battelle for the US Department of Energy under Contract DE-AC06-76RLO 1830. This work was supported by the Pacific Northwest National Laboratory under Contract 315647-A9E with funding from the Grand Challenge Application Program of the Mathematical, Information, and Computational Sciences Division of the Office of Science of the US Department of Energy.

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