Performance Optimization of Tensor Contraction Expressions for Many-Body Methods in Quantum Chemistry
Performance Optimization of Tensor Contraction Expressions for Many-Body Methods in Quantum Chemistry
Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of …