TY - JOUR
T1 - Automated operation minimization of tensor contraction expressions in electronic structure calculations
AU - Hartono, Albert
AU - Sibiryakov, Alexander
AU - Nooijen, Marcel
AU - Baumgartner, Gerald
AU - Bernholdt, David E.
AU - Hirata, So
AU - Lam, Chi Chung
AU - Pitzer, Russell M.
AU - Ramanujam, J.
AU - Sadayappan, P.
N1 - Funding Information:
Acknowledgments. This work has been supported in part by the U.S. National Science Foundation, the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL), and by a Discovery grant from the Natural Sciences and Engineering Research Council of Canada. ORNL is managed by UT-Battelle, LLC for the US Dept. of Energy under contract DE-AC-05-00OR22725.
PY - 2005
Y1 - 2005
N2 - 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 for the automatic transformation of high-level tensor contraction expressions into efficient programs. In this paper, we develop an effective heuristic approach to the operation minimization problem, and demonstrate its effectiveness on tensor contraction expressions for coupled cluster equations.
AB - 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 for the automatic transformation of high-level tensor contraction expressions into efficient programs. In this paper, we develop an effective heuristic approach to the operation minimization problem, and demonstrate its effectiveness on tensor contraction expressions for coupled cluster equations.
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U2 - 10.1007/11428831_20
DO - 10.1007/11428831_20
M3 - Conference article
AN - SCOPUS:25144460585
SN - 0302-9743
VL - 3514
SP - 155
EP - 164
JO - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
JF - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
IS - I
T2 - 5th International Conference on Computational Science - ICCS 2005
Y2 - 22 May 2005 through 25 May 2005
ER -