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Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in
John A Gomez1, Thomas M Henderson2, Gustavo E Scuseria2
1Applied Physics Graduate Program, Rice University, Houston, Texas 77005, USA.
Abstract:
Our goal is to remedy the failure of symmetry-adapted coupled-cluster theory in the presence of strong correlation. Previous work along these lines has taken us from a diagram-level analysis of the coupled-cluster equations to an understanding of the collective modes which can occur in various channels of the coupled-cluster equations to the exploration of non-exponential wavefunctions in efforts to combine coupled-cluster theory with symmetry projection. In this manuscript, we extend these efforts by introducing a new, polynomial product wavefunction ansatz that incorporates information from symmetry projection into standard coupled-cluster theory in a way that attempts to mitigate the effects of the lack of size extensivity and size consistency characteristic of symmetry-projected methods. We describe the new approach in detail within the context of our previous efforts, explore some illustrative calculations, and consider one route for reducing the computational cost of the new method.
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