Automated operation minimization of tensor contraction expressions in electronic structure calculations

Abstract

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. © Springer-Verlag Berlin Heidelberg 2005.