Automated Operation Minimization of Tensor Contraction Expressions in Electronic Structure Calculations

  title={Automated Operation Minimization of Tensor Contraction Expressions in Electronic Structure Calculations},
  author={Albert Hartono and A. Sibiryakov and M. Nooijen and G. Baumgartner and D. Bernholdt and S. Hirata and Chi-Chung Lam and R. Pitzer and J. Ramanujam and P. Sadayappan},
  booktitle={International Conference on Computational Science},
Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the Coupled Cluster method. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions, but the optimization problem is NP-hard. Operation minimization is an important optimization step for the Tensor Contraction Engine, a tool being developed… Expand
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