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Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms.

Hongzhang ShanBrian AustinWibe de JongLeonid OlikerNicholas J. WrightEdoardo Aprà
Published in: PMBS@SC (2013)
Keyphrases
  • high performance computing
  • neural network
  • fault tolerance
  • electron beam
  • singular value decomposition
  • electron microscopy
  • load balancing
  • low rank
  • matrix representation
  • symmetric matrices