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SUM-RULE AND SYMMETRY-CONTROLLED EXPANSION FOR GENERALIZED GUTZWILLER WAVE-FUNCTIONS

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Published Sep 10, 2026• 0 citations
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Abstract

A systematic expansion scheme that goes beyond the Gutzwiller-type approximation is developed for generalized Gutzwiller wave functions. The expansion satisfies sum rules and symmetries of the trial wave function in a self-consistent way. We apply the scheme to an antiferromagnetic generalization of the Gutzwiller wave function for the one-dimensional Hubbard model. We find good agreement with known results from variational Monte Carlo calculations. We also demonstrate that the expansion scheme converges rapidly.

DOI
10.82444/warw.33551917

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A systematic expansion scheme that goes beyond the Gutzwiller-type approximation is developed for generalized Gutzwiller wave functions. The expansion satisfies sum rules and symmetries of the trial wave function in a self-consistent way. We apply the scheme to an antiferromagnetic generalization of the Gutzwiller wave function for the one-dimensional Hubbard model. We find good agreement with known results from variational Monte Carlo calculations. We also demonstrate that the expansion scheme converges rapidly.
A systematic expansion scheme that goes beyond the Gutzwiller-type approximation is developed for generalized Gutzwiller wave functions. The expansion satisfies sum rules and symmetries of the trial wave function in a self-consistent way. We apply the scheme to an antiferromagnetic generalization of the Gutzwiller wave function for the one-dimensional Hubbard model. We find good agreement with known results from variational Monte Carlo calculations. We also demonstrate that the expansion scheme converges rapidly.
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 well-known Gutzwiller wave function is generalized by including new variational parameters to control nearest-neighbour charge-charge, charge-spin, and spin-spin correlations. The non-magnetic state of the one-dimensional, half-filled Hubbard model is studied. Within the Gutzwiller approximation, the expression for the ground state energy can be worked out analytically. The correlation between empty and doubly occupied sites is found to play the most essential role. Minimization in the large-U limit shows that the Brinkman-Rice transition has been pushed to U → ∞, and the leading term of the ground state energy density is of order −t2/ U . In contrast to results obtained with the Gutzwiller wave function, we find that the band occupation number nk is monotonically decreasing both above and below kF. The dominant k–dependence is given by ~(t/U) cos k, in agreement with t/U–expansion results. nk has also a weak step-function component, with the discontinuity at kF vanishing as (t/U)2 in the limit U/t ≫ 1.
A variational Monte-Carlo method, which is a combination of the variational theory and the Monte-Carlo technique is proposed to study the Hubbard model with the Gutzwiller's wave function. An application is made to one-, two-, and three-dimensional models having sites up to 216 (6×6×6) and arbitrary values of U / t (on-site repulsion U and hopping integral t ). Contrary to resorting to the Gutzwiller approximation, it provides a virtually exact way to carry out the Gutzwiller-type variational theory and opens up a possibility of further development.