Seniority eigenstate configuration interaction

Henderson, Thomas M. [Rice University, Houston, TX (United States)] (ORCID:0000000243584312); Chen, Guo P. [Rice University, Houston, TX (United States); Hong Kong University of Science and Technology, Guangdong (China)] (ORCID:0000000247434450); Scuseria, Gustavo E. [Rice University, Houston, TX (United States)] (ORCID:0000000246358126)

doi:10.1063/5.0339766

DOE OSTI · 3376891

Seniority eigenstate configuration interaction

Henderson, Thomas M. [Rice University, Houston, TX (United States)] (ORCID:0000000243584312)·Chen, Guo P. [Rice University, Houston, TX (United States); Hong Kong University of Science and Technology, Guangdong (China)] (ORCID:0000000247434450)·Scuseria, Gustavo E. [Rice University, Houston, TX (United States)] (ORCID:0000000246358126)

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Abstract

Zero-seniority methods have shown great promise for the description of strongly correlated electronic systems. Other seniority sectors have been much less explored, and in particular, the maximal seniority sector and zero seniority have the same underlying algebraic structure. We introduce a seniority eigenstate configuration interaction in which the wave function is constrained to have good fixed local seniority for each paired orbital, by which we mean we partition orbitals into a pairing set with seniority zero, and a spin set with seniority one. Here, we show how to build the effective Hamiltonian for this ansatz, and demonstrate that high-seniority wave functions have unexpectedly excellent accuracy for strongly correlated fermionic systems, with accuracy competitive with or better than seniority zero for the Hubbard model and for the dissociation of the nitrogen molecule.

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Henderson, Thomas M. [Rice University, Houston, TX (United States)] (ORCID:0000000243584312), Chen, Guo P. [Rice University, Houston, TX (United States); Hong Kong University of Science and Technology, Guangdong (China)] (ORCID:0000000247434450), Scuseria, Gustavo E. [Rice University, Houston, TX (United States)] (ORCID:0000000246358126). 2026-07-07. Seniority eigenstate configuration interaction. https://doi.org/10.1063/5.0339766

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