The root of significant computational cost of quantum chemistry calculations lays in the<br/>necessity to manipulate high multidimensional arrays (tensors), which represent quantum operators and states.<br/>By using the internal structure of tensors one can significantly reduce the scaling of the cost of calculations, an example of which is the whole domain of tensor network methods. In this work we use structured tensors in the framework of Coupled Cluster (CC) family of methods. The structure based on the Canonical and Singular value decompositions of 4-index tensors is explored. We demonstrate a possible reduction of cost of Coupled Cluster with Singles and Doubles method by 1 or 2 orders of magnitude in the basis size, depending on the chosen approximation.<br/>The framework, however, is quite general and may be extended to other CC-type methods.

Tensor structured coupled cluster method

253rd National Meeting (2017)

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