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arXiv:cond-mat/0311005 · Physical Review B

Quantum-number projection in the path-integral renormalization group method

T. Mizusaki, Masatoshi Imada

Published Mar 23, 2004• 69 citations
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Abstract

We present a quantum-number projection technique which enables us to exactly treat spin, momentum, and other symmetries embedded in the Hubbard model. By combining this projection technique, we extend the path-integral renormalization-group method to improve the efficiency of numerical computations. By taking numerical calculations for the standard Hubbard model and the Hubbard model with next-nearest-neighbor transfer, we show that the present extended method can extremely enhance numerical accuracy and that it can handle excited states, in addition to the ground state.

DOI
10.1103/physrevb.69.125110

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We present a quantum-number projection technique which enables us to exactly treat spin, momentum, and other symmetries embedded in the Hubbard model. By combining this projection technique, we extend the path-integral renormalization-group method to improve the efficiency of numerical computations. By taking numerical calculations for the standard Hubbard model and the Hubbard model with next-nearest-neighbor transfer, we show that the present extended method can extremely enhance numerical accuracy and that it can handle excited states, in addition to the ground state.
A numerical algorithm for studying strongly correlated electron systems is proposed. The groundstate wavefunction is projected out after numerical renormalization procedure in the path integral formalism. The wavefunction is expressed from the optimized linear combination of retained states in the truncated Hilbert space with numerically chosen basis. This algorithm does not suffer from the negative sign problem and can be applied to any type of Hamiltonian in any dimension. The efficiency is tested in examples of the Hubbard model where the basis of Slater determinants is numerically optimized. We show results on fast convergence and accuracy achieved with small number of retained states.
A new numerical algorithm for interacting fermion systems to treat the grand-canonical ensemble is proposed and examined by extending the path-integral renormalization group method. To treat the grand-canonical ensemble, the particle-hole transformation is applied to the Hamiltonian and basis states. In the interaction-term projection, the Stratonovich-Hubbard transformation which hybridizes up and down spin electrons is introduced. By using this method, the phase diagram of the two-dimensional Hubbard model with next-nearest-neighbor transfer is accurately determined by treating the filling-control (FC) and bandwidth-control (BC) Mott transitions on the same ground. A V-shaped Mott insulating phase is obtained in the plane of the chemical potential and the Coulomb interaction, where the transitions at the corner (BC) and the edges (FC) show contrasted characters with large critical fluctuations near the edges coexisting with the first-order transition at the corner. This contrasted behavior is shown to be consistent with the V-shape structure of the phase boundary because of a general relation, in which the slope of the metal-insulator transition line in the phase diagram is expressed by thermodynamic quantities. The V-shaped opening of the Mott gap is favorably compared with the experimental results of the transition metal oxides.
Recently proposed two methods such as Quantum Monte Carlo Diagonalization method in nuclear structure physics and path-integral renormalization group method in condensed matter physics have a similarity as quantum many-body approach, especially in description beyond mean-field approximation. As these two methods have been developed in different fields, there are significant differences as quantum-number projection technique in former method and extrapolation technique in latter method. As these techniques are independent of details of considered system, these can be applied to other fields. In this paper, we discuss how to apply such extrapolation technique to shell model calculations and discuss how to apply quantum-number projection to path-integral renormalization group method.
Feynman’s path integral formulation of quantum mechanics, supplemented by an approximate projection operator (exact in the case of noninteracting particles), is used to study the 2D Hubbard model. The projection operator is designed to study Hamiltonians defined on a finite basis set, but extensions to continuous basis sets are suggested. The projection operator is shown to reduce the variance by a significant amount relative to straightforward Monte Carlo integration. Approximate calculations are usually within one standard deviation of exact results and virtually always within two to three standard deviations. In addition, the algorithm scales with the number of discretization points P as either P or P2 (depending on the method of implementation), rather than the P3 of the Hubbard–Stratonovich transformation. Accuracy to about 5%–10% in energies and spin–spin correlation functions are found using moderate amounts of computer time.
We apply a variational method devised for the nuclear many-body problem to the one-dimensional Hubbard model with nearest neighbor hopping and periodic boundary conditions. The test wave function consist for each state out of a single Hartree--Fock determinant mixing all the sites (or momenta) as well as the spin projections of the electrons. Total spin and linear momentum are restored by projection methods before the variation. It is demonstrated that this approach reproduces the results of exact diagonalizations for half-filled N=12N=12N=12 and N=14N=14N=14 lattices not only for the energies and occupation numbers of the ground but also of the lowest excited states rather well. Furthermore, a system of ten electrons in an N=12N=12N=12 lattice is investigated and, finally, an N=30N=30N=30 lattice is studied. In addition to energies and occupation numbers we present the spectral functions computed with the help of the symmetry-projected wave functions as well.
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 Ne{N}_{e}Ne​ and ${N}_{e}\ifmmode\pm\else\textpm\fi{}1$ 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.