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转相关耦合簇方法

Transcorrelated coupled cluster methods.

作者信息

Schraivogel Thomas, Cohen Aron J, Alavi Ali, Kats Daniel

机构信息

Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.

出版信息

J Chem Phys. 2021 Nov 21;155(19):191101. doi: 10.1063/5.0072495.

Abstract

Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantization, which results in up to three-body integrals. The coupled cluster with singles and doubles equations on this transformed Hamiltonian are formulated and implemented. It is demonstrated that the resulting methods have a superior basis set convergence and accuracy to the corresponding conventional and explicitly correlated methods. Additionally, approximations for three-body integrals are suggested and tested.

摘要

提出了转相关耦合簇方法和可区分簇方法。哈密顿量在一次量子化中用约斯楚因子进行相似变换,这导致了高达三体的积分。在此变换后的哈密顿量上制定并实现了含单双激发的耦合簇方程。结果表明,所得方法相对于相应的传统方法和显式相关方法具有更好的基组收敛性和准确性。此外,还提出并测试了三体积分的近似方法。

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