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Space-time trade-off optimization for a class of electronic structure calculations

2002
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Proceedings of the ACM SIGPLAN 2002 Conference on Programming language design and implementation - PLDI '02
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The accurate modeling of the electronic structure of atoms and molecules is very computationally intensive. Many models of electronic structure, such as the Coupled Cluster approach, involve collections of tensor contractions. There are usually a large number of alternative ways of implementing the tensor contractions, representing different tradeoffs between the space required for temporary intermediates and the total number of arithmetic operations. In this paper, we present an algorithm that

doi:10.1145/512549.512551
fatcat:y3zuziytzjallmtgysjt2472dq