Seniority Eigenstate Configuration Interaction

TL;DR

This paper introduces a seniority eigenstate configuration interaction method that constrains wave functions to fixed local seniority, achieving high accuracy for strongly-correlated systems.

Contribution

It develops a new seniority eigenstate CI approach with fixed local seniority constraints, improving accuracy in strongly-correlated electronic systems.

Findings

High-seniority wave functions outperform seniority zero in accuracy.

Method achieves competitive or superior results for Hubbard model and nitrogen dissociation.

Effective Hamiltonian construction enables this new approach.

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. 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.