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Physical review. B, Condensed matter

Fermi-hypernetted-chain scheme for Gutzwiller correlated wave functions

X. Q. G. Wang, Stefano Fantoni, Erio Tosatti, Lianchun Yu

Published Apr 1, 1994• 3 citations
Publisher

Abstract

A set of integral equations in the Fermi-hypernetted-chain scheme is formulated for Gutzwiller correlated wave functions. The well-known exact analytical results of Vollhardt, Metzner, and Gebhard for the one- and infinite-dimensional Gutzwiller paramagnetic wave functions are recovered as a byproduct of the theory. In approximate form, the theory is applicable to arbitrary Gutzwiller correlated wave functions, irrespective of the space dimensionality of the model.

DOI
10.1103/physrevb.49.10027

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A set of integral equations in the Fermi-hypernetted-chain scheme is formulated for Gutzwiller correlated wave functions. The well-known exact analytical results of Vollhardt, Metzner, and Gebhard for the one- and infinite-dimensional Gutzwiller paramagnetic wave functions are recovered as a byproduct of the theory. In approximate form, the theory is applicable to arbitrary Gutzwiller correlated wave functions, irrespective of the space dimensionality of the model.
The Fermi hypernetted-chain (FHNC) theory is applied to spin-density-wave states combined with a Jastrow-type correlation operator. The commonly used approximation scheme FHNC/n is found to be unsuitable for dealing with this class of correlated wave functions. A new scheme, named FHNC-n, is proposed, and numerically tested for the one-dimensional (1D) Hubbard model and the Gutzwiller correlation operator. The results obtained are in very good agreement with the available variational Monte Carlo calculation. This scheme can be used to study 2D and 3D Hubbard models and can easily be extended to treat more general correlation operators, which include triplet and quartet correlations.
The properties of the Gutzwiller variational wave function, which is frequently used to study ground-state properties of correlated fermions with a short-range interaction, are investigated by use of a new, analytically tractable approach. As a first application several ground-state quantities are evaluated exactly in dimensionality d=1 for arbitrary band-filling and interaction strengths. The results allow for the first approximation-free assessment of the wave function. The method itself is applicable to arbitrary space dimensions.
We present a systematic formalism for the variational evaluation of ground-state properties of Hubbard-type models in finite dimensions d. The formalism starts from generalized Gutzwiller correlated wave functions, which are then studied in a systematic (1/d) expansion around the limit of high dimensions (d=\ensuremath{\infty}). The limit of d\ensuremath{\rightarrow}\ensuremath{\infty} has recently been introduced by Metzner and Vollhardt (MV) for itinerant lattice fermion systems. The approach, presented in this paper, is particularly efficient since results in d=\ensuremath{\infty} are obtained without having to calculate a single graph. Our results confirm the finding of MV that counting approximations in the spirit of the Gutzwiller approximation become exact in d=\ensuremath{\infty} for translationally invariant wave functions. This type of approximation is no longer exact for more complicated (e.g., antiferromagnetic) wave functions. In addition, we completely reproduce the results of the Kotliar-Ruckenstein path-integral approach to the Hubbard model. Performing a (1/d) expansion for the Gutzwiller wave function, we show that the lowest orders in (1/d) are sufficient to reproduce all numerical findings in d=2,3 quantitatively. We therefore conclude that the limit of d=\ensuremath{\infty} is a very fruitful starting point for the study of finite-dimensional systems. On the basis of our study we propose new variational wave functions for the numerical investigation of antiferromagnetism in the Hubbard, the t-J, and the spin-1/2 Heisenberg model. For the first two models we calculate in d=\ensuremath{\infty} only, for the Heisenberg model we also derive corrections up to order (1/d). To this order we obtain complete agreement with linear spin-wave theory. Since our trial state is based on a fermionic description of the Heisenberg model, we interpret this analytically determined wave function as Fermi sea of spin-1/2 quasiparticles (``spinons'').
The Fermi-hypernetted-chain (FHNC) theory and the effective hypernetted-chain method are applied to study the composite-fermion (CF) states of the fractional quantum Hall effect. Using this theory we compute, in the thermodynamic limit, the correlation energy, radial distribution function, and static structure factor for all unprojected CF wave functions. The unprojected excitation gaps for $\ensuremath{\nu}=1/3,1/5$ were obtained by adopting in the FHNC a scheme previously used to compute nuclear matter excitation spectra. The results obtained so far are consistent with Monte Carlo simulations and small-number exact diagonalizations.