Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

doi:10.1063/1.5085314

Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations

Journal Article · Tue Apr 09 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5085314· OSTI ID:1610560

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Rice Univ., Houston, TX (United States); DOE/OSTI
Rice Univ., Houston, TX (United States)

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. Finally, 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.

View Accepted Manuscript (DOE)

Research Organization:: Rice Univ., Houston, TX (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Welch Foundation

Grant/Contract Number:: SC0001474

OSTI ID:: 1610560

Alternate ID(s):: OSTI ID: 1505882

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 14 Vol. 150; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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