Transcorrelated coupled cluster methods

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.

References in corpus (7)

• A canonical transformation theory from extended normal ordering
• Towards efficient and accurate \emph{ab initio} solutions to periodic systems via transcorrelation and coupled cluster theory
• Transcorrelated Density Matrix Renormalization Group
• Exploring non-linear correlators on AGP
• Lie Algebraic Similarity Transformed Hamiltonians for Lattice Model Systems
• On the distinguishable cluster approximation for triple excitations
• A new form of transcorrelated Hamiltonian inspired by range-separated DFT

Cited by in corpus (5)

• Optimizing Jastrow factors for the transcorrelated method
• Explicitly correlated electronic structure calculations with transcorrelated matrix product operators
• Studies on the Transcorrelated Method
• Perturbation Calculation of the Uniform Electron Gas with a Transcorrelated Hamiltonian
• Fully self-consistent optimization of the Jastrow-Slater-type wave function using a similarity-transformed Hamiltonian