Projected Coupled Cluster Theory: Optimization of cluster amplitudes in the presence of symmetry projection

Abstract

Methods which aim at universal applicability must be able to describe both weak and strong electronic correlation with equal facility. Such methods are in short supply. The combination of symmetry projection for strong correlation and coupled cluster theory for weak correlation offers tantalizing promise to account for both on an equal footing. In order to do so, however, the coupled cluster portion of the wave function must be optimized in the presence of the symmetry projection. This paper discusses how this may be accomplished, and shows the importance of doing so for both the Hubbard model Hamiltonian and the molecular Hamiltonian, all with a computational scaling comparable to that of traditional coupled cluster theory.

arXiv commentrevised version

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• Symmetry-projected cluster mean-field theory applied to spin systems
• On construction of projection operators
• Coupled-cluster theory for strong entanglement in nuclei
• A Power Series Approximation in Symmetry Projected Coupled Cluster Theory
• Symmetry projection to coupled-cluster singles and doubles wave function through the Monte Carlo method
• Symmetry-Projected Spin-AGP Methods Applied to Spin Systems