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Transcorrelated coupled cluster methods
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DOI：10.1063/5.0072495.png)
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Abstract
En 中文
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. (c) 2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license(http://creativecommons.org/licenses/by/4.0/).
Keywords:
QUADRUPLY EXCITED CLUSTERS
WAVE-FUNCTIONS
CORRELATION ENERGIES
APPROXIMATE ACCOUNT
PERTURBATION-THEORY
INCLUSION
EQUATIONS
SYSTEMS
TERMS
FORMULATION