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What is The Integral- and Intermediate-Screened Coupled-Cluster Method about?

We present the formulation and implementation of the integral- and intermediate-screened coupled-cluster method (ISSCC). The IISCC method gives a simple and rigorous integral and intermediate screening (IIS) of the coupled-cluster method and will significantly reduces the scaling for all orders of the CC hierarchy exactly like seen for the integral-screened configuration-interaction method (ISCI). The rigorous IIS in the IISCC gives a robust and adjustable error control which should allow for the possibility of converging the energy without any loss of accuracy while retaining low or linear scaling at the same time. The derivation of the IISCC is performed in a similar fashion as in the ISCI where we show that the tensor contractions for the nested commutators are separable up to an overall sign and that this separability can lead to a rigorous IIS. In the nested commutators the integrals are screened in the first tensor contraction and the intermediates are screened in all successive tensor contractions. The rigorous IIS will lead to linear scaling for all nested commutators for large systems in a similar way as seen for the ISCI. The reduced scaling can in this way be obtained wi

Author

Sørensen, L. K.

Published

2016

Language

EN