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

Abstract

A multi-reference configuration mixing scheme is used to describe the ground state, characterized by well defined spin and space group symmetry quantum numbers as well as doping fractions $N_e/N_{sites}$, of one dimensional Hubbard lattices with nearest-neighbor hopping and periodic boundary conditions. Within this 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 the ones 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 1D 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. 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 $N_e\pm 1$ electron systems, display features beyond a simple quasiparticle distribution, as well as spin-charge separation trends.

16 pages, 11 figures

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• Ground States of Heisenberg Spin Clusters from Projected Hartree-Fock Theory
• Linear combinations of cluster mean-field states applied to spin systems