Multireference symmetry-projected variational approximation for the ground state of the doped one-dimensional Hubbard model

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

doi:10.1103/physrevb.89.195109

Title: Multireference symmetry-projected variational approximation for the ground state of the doped one-dimensional Hubbard model

Journal Article · Thu May 08 00:00:00 EDT 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/physrevb.89.195109· OSTI ID:1565201

Rodríguez-Guzmán, R. ^[1]; Jiménez-Hoyos, Carlos A. ^[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

The few determinant (FED) approximation introduced in our previous work [Phys. Rev. B 87, 235129 (2013)] is used to describe the ground state, characterized by well-defined spin and space group symmetry quantum numbers as well as doping fractions $$N_e/N_{\text{sites}}$$, of one-dimensional Hubbard lattices with nearest-neighbor hopping and periodic boundary conditions. Within this multireference scheme, each ground state is expanded in a given number of nonorthogonal and variationally determined symmetry-projected configurations. The results obtained for the ground-state and correlation energies of half-filled and doped lattices with 30, 34, and 50 sites compare well with the exact Lieb-Wu solutions as well as with those obtained with other state-of-the-art approximations. The structure of the intrinsic symmetry-broken determinants resulting from the variational procedure is interpreted in terms of solitons whose translational and breathing motions can be regarded as basic units of quantum fluctuations. It is also shown that in the case of doped one-dimensional lattices, a part of such fluctuations can also be interpreted in terms of polarons. In addition to momentum distributions, both spin-spin and density-density correlation functions are studied as functions of doping. Further, the 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 $$N_e$$ ± 1 electron systems, display features beyond a simple quasiparticle distribution, as well as spin-charge separation trends.

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

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

Grant/Contract Number:: SC0001474; FG02-09ER16053

OSTI ID:: 1565201

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 89, Issue 19; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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