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Schraivogel T, Cohen AJ, Alavi A, et al. Transcorrelated coupled cluster methods. J Chem Phys. 2021;155(19):191101doi: 10.1063/5.0072495.
Schraivogel, T., Cohen, A. J., Alavi, A., & Kats, D. (2021). Transcorrelated coupled cluster methods. The Journal of chemical physics, 155(19), 191101. https://doi.org/10.1063/5.0072495
Schraivogel, Thomas, et al. "Transcorrelated coupled cluster methods." The Journal of chemical physics vol. 155,19 (2021): 191101. doi: https://doi.org/10.1063/5.0072495
Schraivogel T, Cohen AJ, Alavi A, Kats D. Transcorrelated coupled cluster methods. J Chem Phys. 2021 Nov 21;155(19):191101. doi: 10.1063/5.0072495. PMID: 34800963.
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J Chem Phys. 2021 Nov 21;155(19):191101. doi: 10.1063/5.0072495.

Transcorrelated coupled cluster methods.

The Journal of chemical physics

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

Affiliations

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

PMID: 34800963 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.

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