Multireference symmetry-projected variational approaches for ground and excited states of the one-dimensional Hubbard model

Rodríguez-Guzmán, R.; Jiménez-Hoyos, Carlos A.; Schutski, R.; Scuseria, Gustavo E.

doi:10.1103/physrevb.87.235129

Title: Multireference symmetry-projected variational approaches for ground and excited states of the one-dimensional Hubbard model

Journal Article · Sat Jun 01 00:00:00 EDT 2013 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/physrevb.87.235129· OSTI ID:1565048

Rodríguez-Guzmán, R. ^[1]; Jiménez-Hoyos, Carlos A. ^[2]; Schutski, R. ^[2]; Scuseria, Gustavo E. ^[1]

Rice Univ., Houston, TX (United States). Dept. of Chemistry, and Dept. of Physics and Astronomy
Rice Univ., Houston, TX (United States). Dept. of Chemistry

We present a multireference configuration mixing scheme for describing ground and excited states, with well-defined spin and space-group symmetry quantum numbers, of the one-dimensional Hubbard model with nearest-neighbor hopping and periodic boundary conditions. Within this scheme, each state is expanded in terms of nonorthogonal and variationally determined symmetry-projected configurations. The results for lattices up to 30 and 50 sites compare well with the exact Lieb-Wu solutions as well as with results from other state-of-the-art approximations. In addition to spin-spin correlation functions in real space and magnetic structure factors, we present results for spectral functions and density of states computed with an Ansatz whose quality can be well controlled by the number of symmetry-projected configurations used to approximate the systems with $$N_e$$ and $$N_e±1$$ electrons. The intrinsic symmetry-broken determinants resulting from the variational calculations have rich structures in terms of defects that can be regarded as basic units of quantum fluctuations. Given the quality of the results here reported, as well as the parallelization properties of the considered scheme, we believe that symmetry-projection techniques, which have found ample applications in nuclear structure physics, deserve further attention in the study of low-dimensional correlated many-electron systems.

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Research Organization:: Rice Univ., Houston, TX (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0001474

OSTI ID:: 1565048

Alternate ID(s):: OSTI ID: 1103865

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 87, Issue 23; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 42 works

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