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arXiv · 2210.12897

Stochastic resolution of identity to CC2 for large systems: ground-state properties

Chongxiao Zhao·Wenjie Dou
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Abstract

A stochastic resolution of identity approach (sRI) is applied to the second-order coupled cluster singles and doubles (CC2) model to calculate the ground-state energy. Utilizing a set of stochastic orbitals to optimize the expensive tensor contraction steps in CC2, we greatly reduce the overall computational cost. Compared with the RI-CC2 model, the sRI-CC2 achieves scaling reduction from O(N^5) to O(N^3), where N is a measure for the system size. When applying the sRI-CC2 to a series of hydrogen dimer chains, we demonstrate that the sRI-CC2 accurately reproduces RI-CC2 results for the correlation energies and exhibits a scaling of O(NH^2.71), with NH being the number of hydrogen atoms. Our calculations with different systems and basis sets show small changes in standard deviations, which indicates a broad applicability of our approach to various systems.

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Chongxiao Zhao, Wenjie Dou. 2022-10-24. Stochastic resolution of identity to CC2 for large systems: ground-state properties. https://arxiv.org/abs/2210.12897

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