Transcorrelated coupled cluster methods
Chemical Physics
2021-12-22 v1
Abstract
Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantisation, 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.
Keywords
Cite
@article{arxiv.2109.11182,
title = {Transcorrelated coupled cluster methods},
author = {Thomas Schraivogel and Aron J. Cohen and Ali Alavi and Daniel Kats},
journal= {arXiv preprint arXiv:2109.11182},
year = {2021}
}